4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide

C27H34N4O4 — CID 19092333

IUPAC4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide
SMILESO=C(NCCCCN1CC=C(c2ccccc2)CC1)c1ccc(CN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H34N4O4/c32-27(25-9-8-22(20-26(25)31(33)34)21-30-16-18-35-19-17-30)28-12-4-5-13-29-14-10-24(11-15-29)23-6-2-1-3-7-23/h1-3,6-10,20H,4-5,11-19,21H2,(H,28,32)
InChIKeyKGHHVAONUOJYCM-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.73
Rot. Bonds10

About 4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide

4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide (PubChem CID 19092333) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide.

Molecular Properties

Compound Name4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide
PubChem CID19092333
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide
SMILESO=C(NCCCCN1CC=C(c2ccccc2)CC1)c1ccc(CN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H34N4O4/c32-27(25-9-8-22(20-26(25)31(33)34)21-30-16-18-35-19-17-30)28-12-4-5-13-29-14-10-24(11-15-29)23-6-2-1-3-7-23/h1-3,6-10,20H,4-5,11-19,21H2,(H,28,32)
InChIKeyKGHHVAONUOJYCM-UHFFFAOYSA-N
XLogP3.73
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
CID 21240823
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
CID 55634194
methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate
CID 19092298
N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-9H-fluorene-2-carboxamide
CID 15463157
2-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892632
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
4-(2-aminomorpholine-4-carbonyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide
CID 174415342
N-[4-(4-benzylpiperazin-1-yl)butyl]-3-phenylfuran-2-carboxamide
CID 55932766
4-(morpholin-4-ylmethyl)-N-[6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]hexyl]benzamide
CID 2864244
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 110316989

Frequently Asked Questions

What is the IUPAC name of 4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide?
The IUPAC name of 4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide (CID 19092333) is 4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide.
What is the SMILES notation for 4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide?
The canonical SMILES for 4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide is O=C(NCCCCN1CC=C(c2ccccc2)CC1)c1ccc(CN2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide?
The InChIKey is KGHHVAONUOJYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c32-27(25-9-8-22(20-26(25)31(33)34)21-30-16-18-35-19-17-30)28-12-4-5-13-29-14-10-24(11-15-29)23-6-2-1-3-7-23/h1-3,6-10,20H,4-5,11-19,21H2,(H,28,32).
What are the key properties of 4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide?
4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide has a molecular weight of 478.59 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide is sourced from PubChem (CID 19092333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).