2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide

C29H35N5O — CID 70338434

IUPAC2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESN/C(=N\C(Cc1ccccc1)C(=O)NCCCN1CCCC1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H35N5O/c30-29(32-26-16-14-25(15-17-26)24-12-5-2-6-13-24)33-27(22-23-10-3-1-4-11-23)28(35)31-18-9-21-34-19-7-8-20-34/h1-6,10-17,27H,7-9,18-22H2,(H,31,35)(H3,30,32,33)
InChIKeyFHPYHPZWTFRREB-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.29
Rot. Bonds10

About 2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide

2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide (PubChem CID 70338434) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
PubChem CID70338434
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Name2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESN/C(=N\C(Cc1ccccc1)C(=O)NCCCN1CCCC1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H35N5O/c30-29(32-26-16-14-25(15-17-26)24-12-5-2-6-13-24)33-27(22-23-10-3-1-4-11-23)28(35)31-18-9-21-34-19-7-8-20-34/h1-6,10-17,27H,7-9,18-22H2,(H,31,35)(H3,30,32,33)
InChIKeyFHPYHPZWTFRREB-UHFFFAOYSA-N
XLogP4.29
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
CID 69432098
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 58843181
1-[4-(3-methoxyphenyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 143531596
1-phenyl-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110915897
2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500555
2-amino-3-phenyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]propanamide
CID 119862104
2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid
CID 11667656
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine
CID 111325004
1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62991029
N-[3-(azepan-1-yl)propyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 56510564
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The IUPAC name of 2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide (CID 70338434) is 2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide.
What is the SMILES notation for 2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The canonical SMILES for 2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide is N/C(=N\C(Cc1ccccc1)C(=O)NCCCN1CCCC1)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The InChIKey is FHPYHPZWTFRREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O/c30-29(32-26-16-14-25(15-17-26)24-12-5-2-6-13-24)33-27(22-23-10-3-1-4-11-23)28(35)31-18-9-21-34-19-7-8-20-34/h1-6,10-17,27H,7-9,18-22H2,(H,31,35)(H3,30,32,33).
What are the key properties of 2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide?
2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide has a molecular weight of 469.63 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(4-phenylanilino)methylidene]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide is sourced from PubChem (CID 70338434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).