N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide

C27H30ClN3O5 — CID 23799866

IUPACN-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(CCCN)Cc2cc(NC(=O)COc3ccccc3)ccc2Cl)cc1OC
InChIInChI=1S/C27H30ClN3O5/c1-34-24-12-9-19(16-25(24)35-2)27(33)31(14-6-13-29)17-20-15-21(10-11-23(20)28)30-26(32)18-36-22-7-4-3-5-8-22/h3-5,7-12,15-16H,6,13-14,17-18,29H2,1-2H3,(H,30,32)
InChIKeyZAQCZCFTVCADND-UHFFFAOYSA-N
MW512.01 g/mol
LogP4.37
Rot. Bonds12

About N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide

N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide (PubChem CID 23799866) has the molecular formula C27H30ClN3O5 and a molecular weight of 512.01 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
PubChem CID23799866
Molecular FormulaC27H30ClN3O5
Molecular Weight512.01 g/mol
Exact Mass511.19
IUPAC NameN-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(CCCN)Cc2cc(NC(=O)COc3ccccc3)ccc2Cl)cc1OC
InChIInChI=1S/C27H30ClN3O5/c1-34-24-12-9-19(16-25(24)35-2)27(33)31(14-6-13-29)17-20-15-21(10-11-23(20)28)30-26(32)18-36-22-7-4-3-5-8-22/h3-5,7-12,15-16H,6,13-14,17-18,29H2,1-2H3,(H,30,32)
InChIKeyZAQCZCFTVCADND-UHFFFAOYSA-N
XLogP4.37
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[3-aminopropyl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]-3,4-dimethoxybenzamide
CID 23913299
N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide
CID 23905734
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23995093
4-(2-amino-2-oxoethoxy)-N-(3-aminopropyl)-N-benzyl-3-methoxybenzamide;hydrochloride
CID 120648526
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-aminopropyl)-4-cyanobenzamide
CID 23910539
N-(3-aminopropyl)-N-ethyl-3,4-dimethoxybenzamide
CID 43319202
4-(2-anilino-2-oxoethoxy)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 1191645
N-(3-aminopropyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-3,4-dimethoxybenzamide
CID 23763521
N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23766917
N-(3-aminopropyl)-N-benzyl-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride
CID 120648431
3-[(2-phenoxyacetyl)amino]-N,N-dipropylbenzamide
CID 26162248
N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide
CID 143404845

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide (CID 23799866) is N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N(CCCN)Cc2cc(NC(=O)COc3ccccc3)ccc2Cl)cc1OC.
What is the InChIKey of N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is ZAQCZCFTVCADND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5/c1-34-24-12-9-19(16-25(24)35-2)27(33)31(14-6-13-29)17-20-15-21(10-11-23(20)28)30-26(32)18-36-22-7-4-3-5-8-22/h3-5,7-12,15-16H,6,13-14,17-18,29H2,1-2H3,(H,30,32).
What are the key properties of N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide?
N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 512.01 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 23799866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).