(2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide

C22H28N4O3 — CID 40795616

IUPAC(2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccccc1N1CCCCC1
InChIInChI=1S/C22H28N4O3/c1-17(22(27)23-19-10-12-20(13-11-19)26(28)29)24(2)16-18-8-4-5-9-21(18)25-14-6-3-7-15-25/h4-5,8-13,17H,3,6-7,14-16H2,1-2H3,(H,23,27)/t17-/m1/s1
InChIKeyAKYAKGCIAOTRBG-QGZVFWFLSA-N
MW396.49 g/mol
LogP4.04
Rot. Bonds7

About (2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide

(2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide (PubChem CID 40795616) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide
PubChem CID40795616
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccccc1N1CCCCC1
InChIInChI=1S/C22H28N4O3/c1-17(22(27)23-19-10-12-20(13-11-19)26(28)29)24(2)16-18-8-4-5-9-21(18)25-14-6-3-7-15-25/h4-5,8-13,17H,3,6-7,14-16H2,1-2H3,(H,23,27)/t17-/m1/s1
InChIKeyAKYAKGCIAOTRBG-QGZVFWFLSA-N
XLogP4.04
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-N-(4-piperidin-1-ylphenyl)propanamide
CID 41118821
(2R)-N-(2-cyanophenyl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propanamide
CID 41337356
2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 45356007
2-[(2,3-dichlorophenyl)methyl-methylamino]-N-(4-nitrophenyl)propanamide
CID 55351839
(2S)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-N-phenylpropanamide
CID 26381814
N-(4-methoxyphenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 17491426
2-[furan-2-ylmethyl(methyl)amino]-N-(4-nitrophenyl)propanamide
CID 51171787
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
(2R)-N-(3-chlorophenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 26381467
N-(3-fluorophenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 42888083
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propanamide
CID 24573425
(2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8517812

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide (CID 40795616) is (2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide is C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccccc1N1CCCCC1.
What is the InChIKey of (2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide?
The InChIKey is AKYAKGCIAOTRBG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-17(22(27)23-19-10-12-20(13-11-19)26(28)29)24(2)16-18-8-4-5-9-21(18)25-14-6-3-7-15-25/h4-5,8-13,17H,3,6-7,14-16H2,1-2H3,(H,23,27)/t17-/m1/s1.
What are the key properties of (2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide?
(2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide has a molecular weight of 396.49 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 40795616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).