N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide

C37H52N2O2 — CID 70022493

IUPACN-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(OCc3ccccc3)cc2)C(CCN)(CCCC)CCCC)cc1
InChIInChI=1S/C37H52N2O2/c1-4-7-11-14-31-17-21-34(22-18-31)36(40)39(37(27-28-38,25-8-5-2)26-9-6-3)29-32-19-23-35(24-20-32)41-30-33-15-12-10-13-16-33/h10,12-13,15-24H,4-9,11,14,25-30,38H2,1-3H3
InChIKeyABJCNGIMZGMQDN-UHFFFAOYSA-N
MW556.84 g/mol
LogP9.11
Rot. Bonds19

About N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide

N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide (PubChem CID 70022493) has the molecular formula C37H52N2O2 and a molecular weight of 556.84 g/mol. Its IUPAC name is N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide
PubChem CID70022493
Molecular FormulaC37H52N2O2
Molecular Weight556.84 g/mol
Exact Mass556.40
IUPAC NameN-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(OCc3ccccc3)cc2)C(CCN)(CCCC)CCCC)cc1
InChIInChI=1S/C37H52N2O2/c1-4-7-11-14-31-17-21-34(22-18-31)36(40)39(37(27-28-38,25-8-5-2)26-9-6-3)29-32-19-23-35(24-20-32)41-30-33-15-12-10-13-16-33/h10,12-13,15-24H,4-9,11,14,25-30,38H2,1-3H3
InChIKeyABJCNGIMZGMQDN-UHFFFAOYSA-N
XLogP9.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide
CID 10188703
N-benzhydryl-4-ethyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 42710801
N-(3-aminopropyl)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(2-phenylethyl)benzamide
CID 71214522
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
N-benzyl-N-(furan-2-ylmethyl)-4-pentylbenzamide
CID 4518534
4-phenylmethoxy-N-propylbenzamide
CID 4958389
N-(2-aminoethyl)-4-phenylmethoxybenzamide
CID 13064036
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide?
The IUPAC name of N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide (CID 70022493) is N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide.
What is the SMILES notation for N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide?
The canonical SMILES for N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(OCc3ccccc3)cc2)C(CCN)(CCCC)CCCC)cc1.
What is the InChIKey of N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide?
The InChIKey is ABJCNGIMZGMQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O2/c1-4-7-11-14-31-17-21-34(22-18-31)36(40)39(37(27-28-38,25-8-5-2)26-9-6-3)29-32-19-23-35(24-20-32)41-30-33-15-12-10-13-16-33/h10,12-13,15-24H,4-9,11,14,25-30,38H2,1-3H3.
What are the key properties of N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide?
N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide has a molecular weight of 556.84 g/mol, XLogP of 9.11, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminoethyl)nonan-5-yl]-4-pentyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 70022493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).