3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide

C34H39ClIN3O — CID 87876047

IUPAC3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide
SMILESCc1ccc(C[N+](CCCN(C(N)=O)c2ccccc2)(CCc2ccc(Cl)cc2)Cc2ccc(C)cc2)cc1.[I-]
InChIInChI=1S/C34H38ClN3O.HI/c1-27-9-13-30(14-10-27)25-38(26-31-15-11-28(2)12-16-31,24-21-29-17-19-32(35)20-18-29)23-6-22-37(34(36)39)33-7-4-3-5-8-33;/h3-5,7-20H,6,21-26H2,1-2H3,(H-,36,39);1H
InChIKeyBXIGNSZAJNRLAX-UHFFFAOYSA-N
MW668.06 g/mol
LogP4.70
Rot. Bonds12

About 3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide

3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide (PubChem CID 87876047) has the molecular formula C34H39ClIN3O and a molecular weight of 668.06 g/mol. Its IUPAC name is 3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide.

Molecular Properties

Compound Name3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide
PubChem CID87876047
Molecular FormulaC34H39ClIN3O
Molecular Weight668.06 g/mol
Exact Mass667.18
IUPAC Name3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide
SMILESCc1ccc(C[N+](CCCN(C(N)=O)c2ccccc2)(CCc2ccc(Cl)cc2)Cc2ccc(C)cc2)cc1.[I-]
InChIInChI=1S/C34H38ClN3O.HI/c1-27-9-13-30(14-10-27)25-38(26-31-15-11-28(2)12-16-31,24-21-29-17-19-32(35)20-18-29)23-6-22-37(34(36)39)33-7-4-3-5-8-33;/h3-5,7-20H,6,21-26H2,1-2H3,(H-,36,39);1H
InChIKeyBXIGNSZAJNRLAX-UHFFFAOYSA-N
XLogP4.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.06
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-(4-chlorophenyl)ethyl-[(2-chlorophenyl)methyl]amino]propyl]-1-phenylurea;hydroiodide
CID 173181065
methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide
CID 173181184
N-phenyl-N-(3-phenylpropyl)propanamide
CID 178077722
2-[2-(4-chlorophenyl)ethylamino]-N-methyl-N-phenylacetamide
CID 109002833
1-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-one
CID 62503294
N-[(4-methylphenyl)methyl]-N-phenylacetamide
CID 10995887
2-amino-N-[(4-chlorophenyl)methyl]-N-phenylacetamide
CID 39373717
1-amino-1-[2-(4-chlorophenyl)ethyl]urea
CID 66954070
1-butyl-1-(4-ethylphenyl)urea
CID 45095409
N-[3-(4-chlorophenyl)propyl]-2-(4-methylphenyl)acetamide
CID 38019898
2-chloro-N-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 39443965
2-[2-(4-chlorophenyl)ethylamino]-N-ethyl-N-phenylacetamide
CID 109002844

Frequently Asked Questions

What is the IUPAC name of 3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide?
The IUPAC name of 3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide (CID 87876047) is 3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide.
What is the SMILES notation for 3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide?
The canonical SMILES for 3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide is Cc1ccc(C[N+](CCCN(C(N)=O)c2ccccc2)(CCc2ccc(Cl)cc2)Cc2ccc(C)cc2)cc1.[I-].
What is the InChIKey of 3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide?
The InChIKey is BXIGNSZAJNRLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN3O.HI/c1-27-9-13-30(14-10-27)25-38(26-31-15-11-28(2)12-16-31,24-21-29-17-19-32(35)20-18-29)23-6-22-37(34(36)39)33-7-4-3-5-8-33;/h3-5,7-20H,6,21-26H2,1-2H3,(H-,36,39);1H.
What are the key properties of 3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide?
3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide has a molecular weight of 668.06 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]-bis[(4-methylphenyl)methyl]azanium iodide is sourced from PubChem (CID 87876047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).