1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide

C45H62N4O2 — CID 145316409

IUPAC1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide
SMILESCC1(C)CCN(C(C)(C)C)C=C1C=O.CN(Cc1ccc(CN(C(=O)C2=CN(C(C)(C)C)CCC2(C)C)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C33H41N3O.C12H21NO/c1-32(2,3)35-22-21-33(4,5)30(25-35)31(37)36(29-15-11-8-12-16-29)24-27-19-17-26(18-20-27)23-34(6)28-13-9-7-10-14-28;1-11(2,3)13-7-6-12(4,5)10(8-13)9-14/h7-20,25H,21-24H2,1-6H3;8-9H,6-7H2,1-5H3
InChIKeyQDESDHSMZKLPDY-UHFFFAOYSA-N
MW691.02 g/mol
LogP9.87
Rot. Bonds8

About 1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide

1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide (PubChem CID 145316409) has the molecular formula C45H62N4O2 and a molecular weight of 691.02 g/mol. Its IUPAC name is 1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide
PubChem CID145316409
Molecular FormulaC45H62N4O2
Molecular Weight691.02 g/mol
Exact Mass690.49
IUPAC Name1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide
SMILESCC1(C)CCN(C(C)(C)C)C=C1C=O.CN(Cc1ccc(CN(C(=O)C2=CN(C(C)(C)C)CCC2(C)C)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C33H41N3O.C12H21NO/c1-32(2,3)35-22-21-33(4,5)30(25-35)31(37)36(29-15-11-8-12-16-29)24-27-19-17-26(18-20-27)23-34(6)28-13-9-7-10-14-28;1-11(2,3)13-7-6-12(4,5)10(8-13)9-14/h7-20,25H,21-24H2,1-6H3;8-9H,6-7H2,1-5H3
InChIKeyQDESDHSMZKLPDY-UHFFFAOYSA-N
XLogP9.87
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.02
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(N-methylanilino)methyl]phenyl]benzamide
CID 170063802
3-[3-[(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbonyl)-methylamino]phenyl]-4,4-dimethyl-1-(4-methylphenyl)-N-phenyl-2,3-dihydropyridine-5-carboxamide
CID 134350557
4-tert-butyl-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 134584094
N-[4-[(N-methylanilino)methyl]phenyl]formamide
CID 166899743
4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid
CID 134584350
1-N,1-N'-dibenzyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108974862
N-[(4-methylphenyl)methyl]-N-phenylacetamide
CID 10995887
tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;N-ethyl-N-methylaniline
CID 143735127
3-[[4-[(N-methylanilino)methyl]benzoyl]amino]pyrrolidine-1-carboxamide
CID 167931062
N-benzyl-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-phenylacetamide
CID 31927853
1-N'-benzyl-1-N-[(4-methylphenyl)methyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108975315
phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid
CID 158988561

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide?
The IUPAC name of 1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide (CID 145316409) is 1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for 1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide?
The canonical SMILES for 1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide is CC1(C)CCN(C(C)(C)C)C=C1C=O.CN(Cc1ccc(CN(C(=O)C2=CN(C(C)(C)C)CCC2(C)C)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide?
The InChIKey is QDESDHSMZKLPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O.C12H21NO/c1-32(2,3)35-22-21-33(4,5)30(25-35)31(37)36(29-15-11-8-12-16-29)24-27-19-17-26(18-20-27)23-34(6)28-13-9-7-10-14-28;1-11(2,3)13-7-6-12(4,5)10(8-13)9-14/h7-20,25H,21-24H2,1-6H3;8-9H,6-7H2,1-5H3.
What are the key properties of 1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide?
1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide has a molecular weight of 691.02 g/mol, XLogP of 9.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4,4-dimethyl-2,3-dihydropyridine-5-carbaldehyde;1-tert-butyl-4,4-dimethyl-N-[[4-[(N-methylanilino)methyl]phenyl]methyl]-N-phenyl-2,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 145316409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).