1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea

C19H22Cl2N8O2 — CID 163668596

IUPAC1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea
SMILES[H]/N=C(\N)N(CCCN(C(=O)Nc1ccc(Cl)cc1)/C(N)=N/[H])C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22Cl2N8O2/c20-12-2-6-14(7-3-12)26-18(30)28(16(22)23)10-1-11-29(17(24)25)19(31)27-15-8-4-13(21)5-9-15/h2-9H,1,10-11H2,(H3,22,23)(H3,24,25)(H,26,30)(H,27,31)
InChIKeyJAONRTCXBGPFRD-UHFFFAOYSA-N
MW465.35 g/mol
LogP3.54
Rot. Bonds6

About 1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea

1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea (PubChem CID 163668596) has the molecular formula C19H22Cl2N8O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is 1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea
PubChem CID163668596
Molecular FormulaC19H22Cl2N8O2
Molecular Weight465.35 g/mol
Exact Mass464.12
IUPAC Name1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea
SMILES[H]/N=C(\N)N(CCCN(C(=O)Nc1ccc(Cl)cc1)/C(N)=N/[H])C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22Cl2N8O2/c20-12-2-6-14(7-3-12)26-18(30)28(16(22)23)10-1-11-29(17(24)25)19(31)27-15-8-4-13(21)5-9-15/h2-9H,1,10-11H2,(H3,22,23)(H3,24,25)(H,26,30)(H,27,31)
InChIKeyJAONRTCXBGPFRD-UHFFFAOYSA-N
XLogP3.54
TPSA164.42 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 53.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea
CID 111115015
1-(2-aminoethyl)-3-(4-chlorophenyl)-1-ethylurea
CID 82354382
1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea
CID 54183514
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 115608745
1-amino-3-(4-chlorophenyl)-1-phenylurea
CID 174468778
1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea
CID 76911457
1-carbamimidoyl-2-[(4-chlorophenyl)methyl]-1-ethylguanidine;hydrochloride
CID 24839273
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
CID 60828115
3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea
CID 21449176
3-(4-chlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 21430064

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea (CID 163668596) is 1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea is [H]/N=C(\N)N(CCCN(C(=O)Nc1ccc(Cl)cc1)/C(N)=N/[H])C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea?
The InChIKey is JAONRTCXBGPFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N8O2/c20-12-2-6-14(7-3-12)26-18(30)28(16(22)23)10-1-11-29(17(24)25)19(31)27-15-8-4-13(21)5-9-15/h2-9H,1,10-11H2,(H3,22,23)(H3,24,25)(H,26,30)(H,27,31).
What are the key properties of 1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea?
1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea has a molecular weight of 465.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 163668596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).