4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide

C27H36ClN3O4 — CID 173333911

IUPAC4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide
SMILES[H]/N=C(\NC(C)=O)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)c(Cl)c2)cc1
InChIInChI=1S/C27H36ClN3O4/c1-18(2)31(19(3)4)27(33)24-14-13-23(17-25(24)28)35-16-8-6-7-15-34-22-11-9-21(10-12-22)26(29)30-20(5)32/h9-14,17-19H,6-8,15-16H2,1-5H3,(H2,29,30,32)
InChIKeyGQTVZHCONZKQGH-UHFFFAOYSA-N
MW502.06 g/mol
LogP5.69
Rot. Bonds12

About 4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide

4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide (PubChem CID 173333911) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is 4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide
PubChem CID173333911
Molecular FormulaC27H36ClN3O4
Molecular Weight502.06 g/mol
Exact Mass501.24
IUPAC Name4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide
SMILES[H]/N=C(\NC(C)=O)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)c(Cl)c2)cc1
InChIInChI=1S/C27H36ClN3O4/c1-18(2)31(19(3)4)27(33)24-14-13-23(17-25(24)28)35-16-8-6-7-15-34-22-11-9-21(10-12-22)26(29)30-20(5)32/h9-14,17-19H,6-8,15-16H2,1-5H3,(H2,29,30,32)
InChIKeyGQTVZHCONZKQGH-UHFFFAOYSA-N
XLogP5.69
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide (CID 173333911) is 4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide is [H]/N=C(\NC(C)=O)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)c(Cl)c2)cc1.
What is the InChIKey of 4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide?
The InChIKey is GQTVZHCONZKQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4/c1-18(2)31(19(3)4)27(33)24-14-13-23(17-25(24)28)35-16-8-6-7-15-34-22-11-9-21(10-12-22)26(29)30-20(5)32/h9-14,17-19H,6-8,15-16H2,1-5H3,(H2,29,30,32).
What are the key properties of 4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide?
4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide has a molecular weight of 502.06 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(N-acetylcarbamimidoyl)phenoxy]pentoxy]-2-chloro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 173333911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).