N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide

C30H36FN5O2 — CID 69026373

IUPACN-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide
SMILESCC1CCN(CCCC(NC(=O)Nc2cccc(F)c2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIInChI=1S/C30H36FN5O2/c1-21-15-18-36(19-16-21)17-5-10-27(35-30(38)33-25-7-4-6-24(31)20-25)22-11-13-23(14-12-22)29(37)34-28-9-3-2-8-26(28)32/h2-4,6-9,11-14,20-21,27H,5,10,15-19,32H2,1H3,(H,34,37)(H2,33,35,38)
InChIKeyZMTLXKXFRAKTSF-UHFFFAOYSA-N
MW517.65 g/mol
LogP6.04
Rot. Bonds9

About N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide

N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide (PubChem CID 69026373) has the molecular formula C30H36FN5O2 and a molecular weight of 517.65 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide
PubChem CID69026373
Molecular FormulaC30H36FN5O2
Molecular Weight517.65 g/mol
Exact Mass517.29
IUPAC NameN-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide
SMILESCC1CCN(CCCC(NC(=O)Nc2cccc(F)c2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIInChI=1S/C30H36FN5O2/c1-21-15-18-36(19-16-21)17-5-10-27(35-30(38)33-25-7-4-6-24(31)20-25)22-11-13-23(14-12-22)29(37)34-28-9-3-2-8-26(28)32/h2-4,6-9,11-14,20-21,27H,5,10,15-19,32H2,1H3,(H,34,37)(H2,33,35,38)
InChIKeyZMTLXKXFRAKTSF-UHFFFAOYSA-N
XLogP6.04
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.04
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-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]propyl]benzamide
CID 68808140
N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide
CID 67423457
1-(3-fluorophenyl)-3-(4-hydroxy-1-phenylbutyl)urea
CID 111450262
3-[(4-fluorobenzoyl)amino]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide
CID 47050208
N-(2-aminophenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 16778789
N-(2-aminophenyl)-4-(1-propylpiperidin-4-yl)benzamide
CID 163507029
1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-fluorophenyl)urea
CID 63631483
4-N-(2-fluorophenyl)-1-N-(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049881
N-(2-aminophenyl)-4-[1-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-(dimethylamino)-3,3-dimethylbutyl]benzamide
CID 67423580
tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 68560109
1-(3,5-difluorophenyl)-3-(4-hydroxy-1-phenylbutyl)urea
CID 111452920
3-fluoro-N-[2-(4-methylazepan-1-yl)ethyl]aniline
CID 55249992

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide (CID 69026373) is N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide is CC1CCN(CCCC(NC(=O)Nc2cccc(F)c2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1.
What is the InChIKey of N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide?
The InChIKey is ZMTLXKXFRAKTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O2/c1-21-15-18-36(19-16-21)17-5-10-27(35-30(38)33-25-7-4-6-24(31)20-25)22-11-13-23(14-12-22)29(37)34-28-9-3-2-8-26(28)32/h2-4,6-9,11-14,20-21,27H,5,10,15-19,32H2,1H3,(H,34,37)(H2,33,35,38).
What are the key properties of N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide?
N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide has a molecular weight of 517.65 g/mol, XLogP of 6.04, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[1-[(3-fluorophenyl)carbamoylamino]-4-(4-methylpiperidin-1-yl)butyl]benzamide is sourced from PubChem (CID 69026373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).