1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea

C30H44Cl2N10O2 — CID 54183514

IUPAC1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea
SMILES[H]/N=C(\N)N(CCCN1CCN(CCCN(C(=O)N(CC)c2ccc(Cl)cc2)/C(N)=N/[H])CC1)C(=O)N(CC)c1ccc(Cl)cc1
InChIInChI=1S/C30H44Cl2N10O2/c1-3-39(25-11-7-23(31)8-12-25)29(43)41(27(33)34)17-5-15-37-19-21-38(22-20-37)16-6-18-42(28(35)36)30(44)40(4-2)26-13-9-24(32)10-14-26/h7-14H,3-6,15-22H2,1-2H3,(H3,33,34)(H3,35,36)
InChIKeyPDNFWPXFQCNSFK-UHFFFAOYSA-N
MW647.66 g/mol
LogP4.37
Rot. Bonds12

About 1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea

1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea (PubChem CID 54183514) has the molecular formula C30H44Cl2N10O2 and a molecular weight of 647.66 g/mol. Its IUPAC name is 1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea.

Molecular Properties

Compound Name1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea
PubChem CID54183514
Molecular FormulaC30H44Cl2N10O2
Molecular Weight647.66 g/mol
Exact Mass646.30
IUPAC Name1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea
SMILES[H]/N=C(\N)N(CCCN1CCN(CCCN(C(=O)N(CC)c2ccc(Cl)cc2)/C(N)=N/[H])CC1)C(=O)N(CC)c1ccc(Cl)cc1
InChIInChI=1S/C30H44Cl2N10O2/c1-3-39(25-11-7-23(31)8-12-25)29(43)41(27(33)34)17-5-15-37-19-21-38(22-20-37)16-6-18-42(28(35)36)30(44)40(4-2)26-13-9-24(32)10-14-26/h7-14H,3-6,15-22H2,1-2H3,(H3,33,34)(H3,35,36)
InChIKeyPDNFWPXFQCNSFK-UHFFFAOYSA-N
XLogP4.37
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.66
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea?
The IUPAC name of 1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea (CID 54183514) is 1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea.
What is the SMILES notation for 1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea?
The canonical SMILES for 1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea is [H]/N=C(\N)N(CCCN1CCN(CCCN(C(=O)N(CC)c2ccc(Cl)cc2)/C(N)=N/[H])CC1)C(=O)N(CC)c1ccc(Cl)cc1.
What is the InChIKey of 1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea?
The InChIKey is PDNFWPXFQCNSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44Cl2N10O2/c1-3-39(25-11-7-23(31)8-12-25)29(43)41(27(33)34)17-5-15-37-19-21-38(22-20-37)16-6-18-42(28(35)36)30(44)40(4-2)26-13-9-24(32)10-14-26/h7-14H,3-6,15-22H2,1-2H3,(H3,33,34)(H3,35,36).
What are the key properties of 1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea?
1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea has a molecular weight of 647.66 g/mol, XLogP of 4.37, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-[3-[4-[3-[carbamimidoyl-[(4-chlorophenyl)-ethylcarbamoyl]amino]propyl]piperazin-1-yl]propyl]-3-(4-chlorophenyl)-3-ethylurea is sourced from PubChem (CID 54183514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).