N-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide

C30H37N3 — CID 142127156

IUPACN-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide
SMILESCCCCC/N=C(\N/C(C)=C/C(C)C)c1ccccc1Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H37N3/c1-5-6-12-21-31-30(32-24(4)22-23(2)3)28-15-10-11-16-29(28)33-27-19-17-26(18-20-27)25-13-8-7-9-14-25/h7-11,13-20,22-23,33H,5-6,12,21H2,1-4H3,(H,31,32)/b24-22+
InChIKeyKUKDMCZXOZWGND-ZNTNEXAZSA-N
MW439.65 g/mol
LogP8.18
Rot. Bonds10

About N-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide

N-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide (PubChem CID 142127156) has the molecular formula C30H37N3 and a molecular weight of 439.65 g/mol. Its IUPAC name is N-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide.

Molecular Properties

Compound NameN-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide
PubChem CID142127156
Molecular FormulaC30H37N3
Molecular Weight439.65 g/mol
Exact Mass439.30
IUPAC NameN-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide
SMILESCCCCC/N=C(\N/C(C)=C/C(C)C)c1ccccc1Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H37N3/c1-5-6-12-21-31-30(32-24(4)22-23(2)3)28-15-10-11-16-29(28)33-27-19-17-26(18-20-27)25-13-8-7-9-14-25/h7-11,13-20,22-23,33H,5-6,12,21H2,1-4H3,(H,31,32)/b24-22+
InChIKeyKUKDMCZXOZWGND-ZNTNEXAZSA-N
XLogP8.18
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-pentylanilino)phenyl]ethanone
CID 155289993
N-[(Z)-4-(butyldiazenyl)pent-2-en-2-yl]aniline
CID 163554773
2-(4-decylanilino)benzoic acid
CID 44539112
N'-butyl-N-hydroxybenzenecarboximidamide
CID 12936228
2-[4-[4-fluoro-3-[[methyl(octanoyl)amino]methyl]phenyl]anilino]benzoic acid
CID 69416108
2-(4-pentoxycarbonylanilino)benzoic acid
CID 44521001
2-[(E)-pent-2-en-3-yl]-N-phenylaniline
CID 101412091
2-(N-decyl-C-methylcarbonimidoyl)phenol
CID 4600028
1-amino-2-pentyl-3-phenylguanidine
CID 116511896
1,1'-biphenyl;hexadecane
CID 173308514
1-(1-chloropentyl)-4-phenylbenzene
CID 63429246
N-hexadecyl-1-phenylethanimine
CID 102417154

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide?
The IUPAC name of N-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide (CID 142127156) is N-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide.
What is the SMILES notation for N-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide?
The canonical SMILES for N-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide is CCCCC/N=C(\N/C(C)=C/C(C)C)c1ccccc1Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide?
The InChIKey is KUKDMCZXOZWGND-ZNTNEXAZSA-N. The full InChI is InChI=1S/C30H37N3/c1-5-6-12-21-31-30(32-24(4)22-23(2)3)28-15-10-11-16-29(28)33-27-19-17-26(18-20-27)25-13-8-7-9-14-25/h7-11,13-20,22-23,33H,5-6,12,21H2,1-4H3,(H,31,32)/b24-22+.
What are the key properties of N-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide?
N-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide has a molecular weight of 439.65 g/mol, XLogP of 8.18, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-methylpent-2-en-2-yl]-N'-pentyl-2-(4-phenylanilino)benzenecarboximidamide is sourced from PubChem (CID 142127156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).