N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide

C23H32N4O2 — CID 83283392

IUPACN-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C23H32N4O2/c1-6-22(28)25-20-12-13-21(26(4)5)19(14-20)16-27(23(29)24-17(2)3)15-18-10-8-7-9-11-18/h7-14,17H,6,15-16H2,1-5H3,(H,24,29)(H,25,28)
InChIKeyLQCMIXBTILPQPD-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.22
Rot. Bonds8

About N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide

N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide (PubChem CID 83283392) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
PubChem CID83283392
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C23H32N4O2/c1-6-22(28)25-20-12-13-21(26(4)5)19(14-20)16-27(23(29)24-17(2)3)15-18-10-8-7-9-11-18/h7-14,17H,6,15-16H2,1-5H3,(H,24,29)(H,25,28)
InChIKeyLQCMIXBTILPQPD-UHFFFAOYSA-N
XLogP4.22
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide
CID 42816290
1,1-dibenzyl-3-propan-2-ylurea
CID 23988482
N-[3-[[acetyl(butan-2-yl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
CID 24711965
N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
CID 93129484
N-[3-(dibenzylcarbamothioylamino)phenyl]propanamide
CID 17382537
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide
CID 42817574
N-butan-2-yl-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 24718396
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-N-propylfuran-2-carboxamide
CID 83273891
N-benzyl-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methylbenzamide
CID 42816294
N-benzyl-N-ethyl-4-(propanoylamino)benzamide
CID 17257316
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 46138548

Frequently Asked Questions

What is the IUPAC name of N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide?
The IUPAC name of N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide (CID 83283392) is N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide.
What is the SMILES notation for N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide?
The canonical SMILES for N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide is CCC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccccc2)C(=O)NC(C)C)c1.
What is the InChIKey of N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide?
The InChIKey is LQCMIXBTILPQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-6-22(28)25-20-12-13-21(26(4)5)19(14-20)16-27(23(29)24-17(2)3)15-18-10-8-7-9-11-18/h7-14,17H,6,15-16H2,1-5H3,(H,24,29)(H,25,28).
What are the key properties of N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide?
N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide has a molecular weight of 396.54 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide is sourced from PubChem (CID 83283392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).