4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide

C27H30N4O2 — CID 159868065

IUPAC4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide
SMILESNCC1CC1c1ccc(NC(=O)CCCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C27H30N4O2/c28-17-21-16-23(21)19-12-14-22(15-13-19)30-26(32)7-3-4-18-8-10-20(11-9-18)27(33)31-25-6-2-1-5-24(25)29/h1-2,5-6,8-15,21,23H,3-4,7,16-17,28-29H2,(H,30,32)(H,31,33)
InChIKeyKOBSWPYUFIEVIH-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.54
Rot. Bonds9

About 4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide

4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide (PubChem CID 159868065) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide
PubChem CID159868065
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide
SMILESNCC1CC1c1ccc(NC(=O)CCCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C27H30N4O2/c28-17-21-16-23(21)19-12-14-22(15-13-19)30-26(32)7-3-4-18-8-10-20(11-9-18)27(33)31-25-6-2-1-5-24(25)29/h1-2,5-6,8-15,21,23H,3-4,7,16-17,28-29H2,(H,30,32)(H,31,33)
InChIKeyKOBSWPYUFIEVIH-UHFFFAOYSA-N
XLogP4.54
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-(3-phenylpropanoylamino)benzamide
CID 11394274
N-(2-aminophenyl)-4-(4-pyridin-3-ylbutanoylamino)benzamide
CID 22668144
4-acetamido-N-(2-aminophenyl)benzamide
CID 2746
N'-[4-[2-(2-aminoanilino)-2-oxoethyl]phenyl]-N-phenylhexanediamide
CID 134533298
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
N-(2-aminophenyl)-4-(3-naphthalen-2-yl-3-oxopropyl)benzamide
CID 160785018
3-amino-N-[4-(3-phenylpropyl)phenyl]propanamide;hydrochloride
CID 119315336
4-(4-aminophenyl)-N-phenylbutanamide
CID 19353885
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
N-(2-aminophenyl)-5-[4-(6-methyl-3-pyridinyl)butanoylamino]pyridine-2-carboxamide
CID 162492451
N-(2-aminophenyl)-4-(hydroxyamino)benzamide
CID 155418611
4-(4-aminobutanoylamino)-N-(2-phenylethyl)benzamide
CID 119303517

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide (CID 159868065) is 4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide is NCC1CC1c1ccc(NC(=O)CCCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1.
What is the InChIKey of 4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide?
The InChIKey is KOBSWPYUFIEVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c28-17-21-16-23(21)19-12-14-22(15-13-19)30-26(32)7-3-4-18-8-10-20(11-9-18)27(33)31-25-6-2-1-5-24(25)29/h1-2,5-6,8-15,21,23H,3-4,7,16-17,28-29H2,(H,30,32)(H,31,33).
What are the key properties of 4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide?
4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide has a molecular weight of 442.56 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-(aminomethyl)cyclopropyl]anilino]-4-oxobutyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 159868065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).