2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

C22H34N4O4 — CID 55852386

IUPAC2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C22H34N4O4/c1-17(22(27)23-20-15-19(26(28)29)7-8-21(20)30-2)25-13-9-18(10-14-25)16-24-11-5-3-4-6-12-24/h7-8,15,17-18H,3-6,9-14,16H2,1-2H3,(H,23,27)
InChIKeyNMIJYSONCOTCTK-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.52
Rot. Bonds7

About 2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 55852386) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID55852386
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Name2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C22H34N4O4/c1-17(22(27)23-20-15-19(26(28)29)7-8-21(20)30-2)25-13-9-18(10-14-25)16-24-11-5-3-4-6-12-24/h7-8,15,17-18H,3-6,9-14,16H2,1-2H3,(H,23,27)
InChIKeyNMIJYSONCOTCTK-UHFFFAOYSA-N
XLogP3.52
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207
(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221210
(2S)-N-(2-methoxy-5-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 2654021
N-(2-methoxy-5-nitrophenyl)-2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propanamide
CID 55849949
2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55842357
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 167805562
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2368536
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide
CID 47535135
(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 41379567
2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55494767
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 42916724

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 55852386) is 2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCC(CN2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is NMIJYSONCOTCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-17(22(27)23-20-15-19(26(28)29)7-8-21(20)30-2)25-13-9-18(10-14-25)16-24-11-5-3-4-6-12-24/h7-8,15,17-18H,3-6,9-14,16H2,1-2H3,(H,23,27).
What are the key properties of 2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 418.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 55852386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).