N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide

C27H38N4O3 — CID 23601984

IUPACN-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCC1CCN(c2c(NCC3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C27H38N4O3/c1-18-12-14-31(15-13-18)24-23(25(32)26(24)33)28-16-19-4-8-21(9-5-19)27(34)29-17-20-6-10-22(11-7-20)30(2)3/h6-7,10-11,18-19,21,28H,4-5,8-9,12-17H2,1-3H3,(H,29,34)
InChIKeyRWKRFLVLWQPPKM-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.12
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 23601984) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID23601984
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCC1CCN(c2c(NCC3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C27H38N4O3/c1-18-12-14-31(15-13-18)24-23(25(32)26(24)33)28-16-19-4-8-21(9-5-19)27(34)29-17-20-6-10-22(11-7-20)30(2)3/h6-7,10-11,18-19,21,28H,4-5,8-9,12-17H2,1-3H3,(H,29,34)
InChIKeyRWKRFLVLWQPPKM-UHFFFAOYSA-N
XLogP3.12
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 15945516
4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide
CID 23601965
N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 11957217
N-(2,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 23601964
4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-(3-methyl-2-pyridinyl)cyclohexane-1-carboxamide
CID 46261684
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 3243049
N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 23602043
N-(2-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 23602017
N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 100610781
N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide
CID 53198565
trans-(1R,2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 25344132
N-[[4-(dimethylamino)phenyl]methyl]-1-(4-morpholin-4-ylpyrimidin-5-yl)piperidine-4-carboxamide
CID 53165860

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide (CID 23601984) is N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide is CC1CCN(c2c(NCC3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)c(=O)c2=O)CC1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is RWKRFLVLWQPPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-18-12-14-31(15-13-18)24-23(25(32)26(24)33)28-16-19-4-8-21(9-5-19)27(34)29-17-20-6-10-22(11-7-20)30(2)3/h6-7,10-11,18-19,21,28H,4-5,8-9,12-17H2,1-3H3,(H,29,34).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 466.63 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 23601984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).