N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide

C27H40N2O2 — CID 139738647

IUPACN-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide
SMILESCCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(C)N)cc1
InChIInChI=1S/C27H40N2O2/c1-3-4-5-6-7-8-9-10-11-14-21-31-26-16-13-12-15-25(26)27(30)29-24-19-17-23(18-20-24)22(2)28/h12-13,15-20,22H,3-11,14,21,28H2,1-2H3,(H,29,30)
InChIKeyIDQUZJAMSZELTP-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.26
Rot. Bonds15

About N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide

N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide (PubChem CID 139738647) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide.

Molecular Properties

Compound NameN-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide
PubChem CID139738647
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC NameN-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide
SMILESCCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(C)N)cc1
InChIInChI=1S/C27H40N2O2/c1-3-4-5-6-7-8-9-10-11-14-21-31-26-16-13-12-15-25(26)27(30)29-24-19-17-23(18-20-24)22(2)28/h12-13,15-20,22H,3-11,14,21,28H2,1-2H3,(H,29,30)
InChIKeyIDQUZJAMSZELTP-UHFFFAOYSA-N
XLogP7.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642652
2-hexoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958241
N-[4-(diethylamino)phenyl]-2-hexoxybenzamide
CID 4941952
2-pentoxy-N-(4-propoxyphenyl)benzamide
CID 4946753
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
2-butoxy-N-(4-methylphenyl)benzamide
CID 4940933
2-butoxy-N-[4-[[4-[(2-butoxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 4941899
2-butoxy-N-(4-propoxyphenyl)benzamide
CID 4943156
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-pentoxybenzamide
CID 17235052
N-[4-(dimethylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 4942085
N-(3,4-dimethylphenyl)-2-pentoxybenzamide
CID 4946489
N-[4-(azepane-1-carbonyl)phenyl]-2-hexoxybenzamide
CID 17199073

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide?
The IUPAC name of N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide (CID 139738647) is N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide.
What is the SMILES notation for N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide?
The canonical SMILES for N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide is CCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(C)N)cc1.
What is the InChIKey of N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide?
The InChIKey is IDQUZJAMSZELTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-3-4-5-6-7-8-9-10-11-14-21-31-26-16-13-12-15-25(26)27(30)29-24-19-17-23(18-20-24)22(2)28/h12-13,15-20,22H,3-11,14,21,28H2,1-2H3,(H,29,30).
What are the key properties of N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide?
N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide has a molecular weight of 424.63 g/mol, XLogP of 7.26, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide is sourced from PubChem (CID 139738647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).