N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide

C36H38FN5O3 — CID 23825732

IUPACN-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide
SMILESNCc1cccc(CN(Cc2cccc(-c3ccc(N4CCOCC4)c(NC(=O)Nc4ccc(F)cc4)c3)c2)C(=O)C2CC2)c1
InChIInChI=1S/C36H38FN5O3/c37-31-10-12-32(13-11-31)39-36(44)40-33-21-30(9-14-34(33)41-15-17-45-18-16-41)29-6-2-5-27(20-29)24-42(35(43)28-7-8-28)23-26-4-1-3-25(19-26)22-38/h1-6,9-14,19-21,28H,7-8,15-18,22-24,38H2,(H2,39,40,44)
InChIKeyJKDHIPLYILTVIL-UHFFFAOYSA-N
MW607.73 g/mol
LogP6.37
Rot. Bonds10

About N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide

N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 23825732) has the molecular formula C36H38FN5O3 and a molecular weight of 607.73 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID23825732
Molecular FormulaC36H38FN5O3
Molecular Weight607.73 g/mol
Exact Mass607.30
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide
SMILESNCc1cccc(CN(Cc2cccc(-c3ccc(N4CCOCC4)c(NC(=O)Nc4ccc(F)cc4)c3)c2)C(=O)C2CC2)c1
InChIInChI=1S/C36H38FN5O3/c37-31-10-12-32(13-11-31)39-36(44)40-33-21-30(9-14-34(33)41-15-17-45-18-16-41)29-6-2-5-27(20-29)24-42(35(43)28-7-8-28)23-26-4-1-3-25(19-26)22-38/h1-6,9-14,19-21,28H,7-8,15-18,22-24,38H2,(H2,39,40,44)
InChIKeyJKDHIPLYILTVIL-UHFFFAOYSA-N
XLogP6.37
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23821900
N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide
CID 23965841
3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23877915
N-[(4-acetamidophenyl)methyl]-N-[[3-(aminomethyl)phenyl]methyl]cyclopropanecarboxamide
CID 23880381
N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide
CID 23798980
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 23992356
methyl N-(4-aminocyclohexyl)-N-[[3-[3-(cyclopentanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl]carbamate
CID 23732827
N-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)carbamoylamino]-4-morpholin-4-ylbenzamide
CID 46348983
N-(5-fluoro-2-morpholin-4-ylphenyl)oxane-4-carboxamide
CID 113092739
3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23932488
N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide
CID 23938543
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
CID 23824913

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide (CID 23825732) is N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide is NCc1cccc(CN(Cc2cccc(-c3ccc(N4CCOCC4)c(NC(=O)Nc4ccc(F)cc4)c3)c2)C(=O)C2CC2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is JKDHIPLYILTVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O3/c37-31-10-12-32(13-11-31)39-36(44)40-33-21-30(9-14-34(33)41-15-17-45-18-16-41)29-6-2-5-27(20-29)24-42(35(43)28-7-8-28)23-26-4-1-3-25(19-26)22-38/h1-6,9-14,19-21,28H,7-8,15-18,22-24,38H2,(H2,39,40,44).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide?
N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 607.73 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-[(4-fluorophenyl)carbamoylamino]-4-morpholin-4-ylphenyl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 23825732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).