N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide

C18H18ClN3O — CID 123776383

IUPACN-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide
SMILES[H]/N=C/C(/C=N/[H])c1ccc(NC(=O)CCc2ccccc2)cc1Cl
InChIInChI=1S/C18H18ClN3O/c19-17-10-15(7-8-16(17)14(11-20)12-21)22-18(23)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-12,14,20-21H,6,9H2,(H,22,23)/b20-11+,21-12+
InChIKeyIPJHYALNLXPAFJ-HGEIODPWSA-N
MW327.81 g/mol
LogP4.29
Rot. Bonds7

About N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide

N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide (PubChem CID 123776383) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide
PubChem CID123776383
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC NameN-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide
SMILES[H]/N=C/C(/C=N/[H])c1ccc(NC(=O)CCc2ccccc2)cc1Cl
InChIInChI=1S/C18H18ClN3O/c19-17-10-15(7-8-16(17)14(11-20)12-21)22-18(23)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-12,14,20-21H,6,9H2,(H,22,23)/b20-11+,21-12+
InChIKeyIPJHYALNLXPAFJ-HGEIODPWSA-N
XLogP4.29
TPSA76.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-diiminopropan-2-yl)-3-fluorophenyl]-3-phenylpropanamide
CID 123518363
N-[3-chloro-4-(3-phenylpropanoylamino)phenyl]-3-phenylpropanamide
CID 1234574
N-(3-chloro-4-hydroxyphenyl)-3-phenylpropanamide
CID 63936302
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 819687
3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 112765575
N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839907
N-[4-(2-chloroethyl)phenyl]-3-phenylpropanamide
CID 114299237
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888
N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 836055
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 17233492
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide?
The IUPAC name of N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide (CID 123776383) is N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide is [H]/N=C/C(/C=N/[H])c1ccc(NC(=O)CCc2ccccc2)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide?
The InChIKey is IPJHYALNLXPAFJ-HGEIODPWSA-N. The full InChI is InChI=1S/C18H18ClN3O/c19-17-10-15(7-8-16(17)14(11-20)12-21)22-18(23)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-12,14,20-21H,6,9H2,(H,22,23)/b20-11+,21-12+.
What are the key properties of N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide?
N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide has a molecular weight of 327.81 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-diiminopropan-2-yl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 123776383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).