4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide

C24H29ClN4O4 — CID 19752859

IUPAC4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(C(=O)N(C(C)CC)N(CC)C(=O)c2ccccc2C(N)=O)c(Cl)c1
InChIInChI=1S/C24H29ClN4O4/c1-5-15(4)29(24(33)19-13-12-16(14-20(19)25)22(31)27-6-2)28(7-3)23(32)18-11-9-8-10-17(18)21(26)30/h8-15H,5-7H2,1-4H3,(H2,26,30)(H,27,31)
InChIKeyYMFAALOKWQNULN-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.51
Rot. Bonds8

About 4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide

4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide (PubChem CID 19752859) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is 4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide.

Molecular Properties

Compound Name4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide
PubChem CID19752859
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Name4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(C(=O)N(C(C)CC)N(CC)C(=O)c2ccccc2C(N)=O)c(Cl)c1
InChIInChI=1S/C24H29ClN4O4/c1-5-15(4)29(24(33)19-13-12-16(14-20(19)25)22(31)27-6-2)28(7-3)23(32)18-11-9-8-10-17(18)21(26)30/h8-15H,5-7H2,1-4H3,(H2,26,30)(H,27,31)
InChIKeyYMFAALOKWQNULN-UHFFFAOYSA-N
XLogP3.51
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide?
The IUPAC name of 4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide (CID 19752859) is 4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide.
What is the SMILES notation for 4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide?
The canonical SMILES for 4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide is CCNC(=O)c1ccc(C(=O)N(C(C)CC)N(CC)C(=O)c2ccccc2C(N)=O)c(Cl)c1.
What is the InChIKey of 4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide?
The InChIKey is YMFAALOKWQNULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-5-15(4)29(24(33)19-13-12-16(14-20(19)25)22(31)27-6-2)28(7-3)23(32)18-11-9-8-10-17(18)21(26)30/h8-15H,5-7H2,1-4H3,(H2,26,30)(H,27,31).
What are the key properties of 4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide?
4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide has a molecular weight of 472.97 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl-[(2-carbamoylbenzoyl)-ethylamino]carbamoyl]-3-chloro-N-ethylbenzamide is sourced from PubChem (CID 19752859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).