N-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide

C31H56N2O2 — CID 155048731

IUPACN-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide
SMILESCCCCCCCC(CCCCCC)COc1cccc(C(=O)NCCN[C@@H](C)CCCCC)c1
InChIInChI=1S/C31H56N2O2/c1-5-8-11-13-16-20-28(19-15-12-9-6-2)26-35-30-22-17-21-29(25-30)31(34)33-24-23-32-27(4)18-14-10-7-3/h17,21-22,25,27-28,32H,5-16,18-20,23-24,26H2,1-4H3,(H,33,34)/t27-,28?/m0/s1
InChIKeyCRLGABYAEUJTDU-MBMZGMDYSA-N
MW488.80 g/mol
LogP8.30
Rot. Bonds23

About N-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide

N-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide (PubChem CID 155048731) has the molecular formula C31H56N2O2 and a molecular weight of 488.80 g/mol. Its IUPAC name is N-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide
PubChem CID155048731
Molecular FormulaC31H56N2O2
Molecular Weight488.80 g/mol
Exact Mass488.43
IUPAC NameN-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide
SMILESCCCCCCCC(CCCCCC)COc1cccc(C(=O)NCCN[C@@H](C)CCCCC)c1
InChIInChI=1S/C31H56N2O2/c1-5-8-11-13-16-20-28(19-15-12-9-6-2)26-35-30-22-17-21-29(25-30)31(34)33-24-23-32-27(4)18-14-10-7-3/h17,21-22,25,27-28,32H,5-16,18-20,23-24,26H2,1-4H3,(H,33,34)/t27-,28?/m0/s1
InChIKeyCRLGABYAEUJTDU-MBMZGMDYSA-N
XLogP8.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 58.30
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

3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
3-methoxy-N-tridecylbenzamide
CID 139819898
N-pentyl-3-phenylmethoxybenzamide
CID 112759707
3-(octan-2-ylamino)-N-propylbenzamide
CID 43676007
N-[2-[2-[2-[3-(butan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]-3-(2-methylpropoxy)benzamide
CID 170145792
3-(2-ethoxyethoxy)-N-hexadecylbenzamide
CID 17139521
N-(5-chloro-4-methylpentyl)-3-propoxybenzamide
CID 106157174
3-propoxy-N-[3-[(3-propoxybenzoyl)amino]propyl]benzamide
CID 4960565
N-(4-hydroxybutyl)-3-(2-methylpropoxy)benzamide
CID 106842963
3-ethoxy-N-[3-[(3-ethoxybenzoyl)amino]propyl]benzamide
CID 4958099
N-(3-chlorobutyl)-3-propoxybenzamide
CID 114301736

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide?
The IUPAC name of N-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide (CID 155048731) is N-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide.
What is the SMILES notation for N-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide?
The canonical SMILES for N-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide is CCCCCCCC(CCCCCC)COc1cccc(C(=O)NCCN[C@@H](C)CCCCC)c1.
What is the InChIKey of N-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide?
The InChIKey is CRLGABYAEUJTDU-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H56N2O2/c1-5-8-11-13-16-20-28(19-15-12-9-6-2)26-35-30-22-17-21-29(25-30)31(34)33-24-23-32-27(4)18-14-10-7-3/h17,21-22,25,27-28,32H,5-16,18-20,23-24,26H2,1-4H3,(H,33,34)/t27-,28?/m0/s1.
What are the key properties of N-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide?
N-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide has a molecular weight of 488.80 g/mol, XLogP of 8.30, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-heptan-2-yl]amino]ethyl]-3-(2-hexylnonoxy)benzamide is sourced from PubChem (CID 155048731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).