N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide

C23H31ClN4O3 — CID 87760525

IUPACN-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide
SMILESCCc1ccc(N(C=O)OCCN(CCCCN)C(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C23H31ClN4O3/c1-2-19-9-11-21(12-10-19)28(18-29)31-16-15-27(14-6-5-13-25)23(30)26-17-20-7-3-4-8-22(20)24/h3-4,7-12,18H,2,5-6,13-17,25H2,1H3,(H,26,30)
InChIKeyNFLSVPQOLYDHRP-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.75
Rot. Bonds13

About N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide

N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide (PubChem CID 87760525) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide.

Molecular Properties

Compound NameN-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide
PubChem CID87760525
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC NameN-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide
SMILESCCc1ccc(N(C=O)OCCN(CCCCN)C(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C23H31ClN4O3/c1-2-19-9-11-21(12-10-19)28(18-29)31-16-15-27(14-6-5-13-25)23(30)26-17-20-7-3-4-8-22(20)24/h3-4,7-12,18H,2,5-6,13-17,25H2,1H3,(H,26,30)
InChIKeyNFLSVPQOLYDHRP-UHFFFAOYSA-N
XLogP3.75
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide?
The IUPAC name of N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide (CID 87760525) is N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide.
What is the SMILES notation for N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide?
The canonical SMILES for N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide is CCc1ccc(N(C=O)OCCN(CCCCN)C(=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide?
The InChIKey is NFLSVPQOLYDHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3/c1-2-19-9-11-21(12-10-19)28(18-29)31-16-15-27(14-6-5-13-25)23(30)26-17-20-7-3-4-8-22(20)24/h3-4,7-12,18H,2,5-6,13-17,25H2,1H3,(H,26,30).
What are the key properties of N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide?
N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide has a molecular weight of 446.98 g/mol, XLogP of 3.75, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-aminobutyl-[(2-chlorophenyl)methylcarbamoyl]amino]ethoxy]-N-(4-ethylphenyl)formamide is sourced from PubChem (CID 87760525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).