methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate

C23H28N2O4 — CID 166304324

IUPACmethyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate
SMILESCOC(=O)C(CCc1ccc(OC)cc1)NC(=O)c1ccc(C2(CN)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-28-19-10-3-16(4-11-19)5-12-20(22(27)29-2)25-21(26)17-6-8-18(9-7-17)23(15-24)13-14-23/h3-4,6-11,20H,5,12-15,24H2,1-2H3,(H,25,26)
InChIKeyGDJLJTJLAVOGNE-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.59
Rot. Bonds9

About methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate

methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate (PubChem CID 166304324) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate
PubChem CID166304324
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate
SMILESCOC(=O)C(CCc1ccc(OC)cc1)NC(=O)c1ccc(C2(CN)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-28-19-10-3-16(4-11-19)5-12-20(22(27)29-2)25-21(26)17-6-8-18(9-7-17)23(15-24)13-14-23/h3-4,6-11,20H,5,12-15,24H2,1-2H3,(H,25,26)
InChIKeyGDJLJTJLAVOGNE-UHFFFAOYSA-N
XLogP2.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate with MolForge

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Related Compounds

methyl 2-[[4-(2-cyanophenyl)benzoyl]amino]-4-(4-methoxyphenyl)butanoate
CID 166316434
methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-3-(3-fluorophenyl)propanoate;hydrochloride
CID 166304316
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
1-amino-N-[4-(4-methoxyphenyl)butan-2-yl]cyclopentane-1-carboxamide
CID 119288107
methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate
CID 10586770
2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123668434
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879
4-(4-methoxyphenyl)-2-methyl-1-phenylbutan-1-one
CID 104845102
2-amino-N-[4-(4-methoxyphenyl)butan-2-yl]acetamide
CID 119288095

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate?
The IUPAC name of methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate (CID 166304324) is methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate.
What is the SMILES notation for methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate?
The canonical SMILES for methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate is COC(=O)C(CCc1ccc(OC)cc1)NC(=O)c1ccc(C2(CN)CC2)cc1.
What is the InChIKey of methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate?
The InChIKey is GDJLJTJLAVOGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-28-19-10-3-16(4-11-19)5-12-20(22(27)29-2)25-21(26)17-6-8-18(9-7-17)23(15-24)13-14-23/h3-4,6-11,20H,5,12-15,24H2,1-2H3,(H,25,26).
What are the key properties of methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate?
methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate has a molecular weight of 396.49 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[1-(aminomethyl)cyclopropyl]benzoyl]amino]-4-(4-methoxyphenyl)butanoate is sourced from PubChem (CID 166304324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).