(3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide

C23H27N3O7 — CID 34326003

IUPAC(3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1OC
InChIInChI=1S/C23H27N3O7/c1-31-11-12-33-21-14-19(26(29)30)18(13-20(21)32-2)23(28)25-10-6-7-16(15-25)22(27)24-17-8-4-3-5-9-17/h3-5,8-9,13-14,16H,6-7,10-12,15H2,1-2H3,(H,24,27)/t16-/m1/s1
InChIKeyNIMVLNJNIADAQB-MRXNPFEDSA-N
MW457.48 g/mol
LogP3.12
Rot. Bonds9

About (3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide

(3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide (PubChem CID 34326003) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is (3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
PubChem CID34326003
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name(3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1OC
InChIInChI=1S/C23H27N3O7/c1-31-11-12-33-21-14-19(26(29)30)18(13-20(21)32-2)23(28)25-10-6-7-16(15-25)22(27)24-17-8-4-3-5-9-17/h3-5,8-9,13-14,16H,6-7,10-12,15H2,1-2H3,(H,24,27)/t16-/m1/s1
InChIKeyNIMVLNJNIADAQB-MRXNPFEDSA-N
XLogP3.12
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
CID 119484805
1-(2,3-dimethoxybenzoyl)-N-phenylpiperidine-3-carboxamide
CID 18124202
(3R)-1-(4-methoxynaphthalene-1-carbonyl)-N-phenylpiperidine-3-carboxamide
CID 25493135
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
N-[4-(2-methoxyethoxy)phenyl]-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 46433629
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119173879
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
CID 89044199
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 120727774
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide (CID 34326003) is (3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide is COCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1OC.
What is the InChIKey of (3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is NIMVLNJNIADAQB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-31-11-12-33-21-14-19(26(29)30)18(13-20(21)32-2)23(28)25-10-6-7-16(15-25)22(27)24-17-8-4-3-5-9-17/h3-5,8-9,13-14,16H,6-7,10-12,15H2,1-2H3,(H,24,27)/t16-/m1/s1.
What are the key properties of (3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide?
(3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 34326003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).