N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide

C27H30ClN3O3 — CID 23736687

IUPACN-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(Cl)c(CN(CC(C)(C)CN)C(=O)c3ccccc3)c2)c1
InChIInChI=1S/C27H30ClN3O3/c1-27(2,17-29)18-31(26(33)19-8-5-4-6-9-19)16-21-14-22(12-13-24(21)28)30-25(32)20-10-7-11-23(15-20)34-3/h4-15H,16-18,29H2,1-3H3,(H,30,32)
InChIKeyACXRKZRJXFTAKW-UHFFFAOYSA-N
MW480.01 g/mol
LogP5.23
Rot. Bonds9

About N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide

N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide (PubChem CID 23736687) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide
PubChem CID23736687
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC NameN-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(Cl)c(CN(CC(C)(C)CN)C(=O)c3ccccc3)c2)c1
InChIInChI=1S/C27H30ClN3O3/c1-27(2,17-29)18-31(26(33)19-8-5-4-6-9-19)16-21-14-22(12-13-24(21)28)30-25(32)20-10-7-11-23(15-20)34-3/h4-15H,16-18,29H2,1-3H3,(H,30,32)
InChIKeyACXRKZRJXFTAKW-UHFFFAOYSA-N
XLogP5.23
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide
CID 23883500
methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
CID 23933553
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23995093
N-(3-amino-2,2-dimethylpropyl)-N-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 23798631
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclopropanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23795138
N-[4-(diethylcarbamoyl)phenyl]-3-methoxybenzamide
CID 7942192
3-[(2-chlorophenyl)methoxy]-N-(3-methoxyphenyl)benzamide
CID 30155561
N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide
CID 23824787
N-[5-[(2-aminoacetyl)amino]-2-chlorophenyl]-3-methoxybenzamide
CID 39184782
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
CID 23848981
N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23736138
N-[(2-chlorophenyl)methyl]-3-methoxybenzamide
CID 790117

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide?
The IUPAC name of N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide (CID 23736687) is N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide?
The canonical SMILES for N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(Cl)c(CN(CC(C)(C)CN)C(=O)c3ccccc3)c2)c1.
What is the InChIKey of N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide?
The InChIKey is ACXRKZRJXFTAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-27(2,17-29)18-31(26(33)19-8-5-4-6-9-19)16-21-14-22(12-13-24(21)28)30-25(32)20-10-7-11-23(15-20)34-3/h4-15H,16-18,29H2,1-3H3,(H,30,32).
What are the key properties of N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide?
N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide has a molecular weight of 480.01 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 23736687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).