4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide

C22H29N5O3 — CID 37295705

IUPAC4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCCCN2CCN(C)C[C@@H]2c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H29N5O3/c1-23-19-10-9-18(15-20(19)27(29)30)22(28)24-11-6-12-26-14-13-25(2)16-21(26)17-7-4-3-5-8-17/h3-5,7-10,15,21,23H,6,11-14,16H2,1-2H3,(H,24,28)/t21-/m1/s1
InChIKeyHZRRYHMFRFAACV-OAQYLSRUSA-N
MW411.51 g/mol
LogP2.75
Rot. Bonds8

About 4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide

4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide (PubChem CID 37295705) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide
PubChem CID37295705
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCCCN2CCN(C)C[C@@H]2c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H29N5O3/c1-23-19-10-9-18(15-20(19)27(29)30)22(28)24-11-6-12-26-14-13-25(2)16-21(26)17-7-4-3-5-8-17/h3-5,7-10,15,21,23H,6,11-14,16H2,1-2H3,(H,24,28)/t21-/m1/s1
InChIKeyHZRRYHMFRFAACV-OAQYLSRUSA-N
XLogP2.75
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
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

methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate
CID 55620651
N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline
CID 42956517
4-(methylamino)-N-(3-methylsulfinylpropyl)-3-nitrobenzamide
CID 115621276
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
3-ethoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-4-(pyridin-4-ylmethoxy)benzamide
CID 55620577
N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-phenylpropanamide
CID 37295921
2-chloro-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-5-methylsulfanylbenzamide
CID 42957275
3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide
CID 55620797
4-(methylamino)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzamide
CID 47050214
(2R)-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-2-phenylbutanamide
CID 124813932
N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinoline-4-carboxamide
CID 166205908
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide
CID 55620780

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide?
The IUPAC name of 4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide (CID 37295705) is 4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide?
The canonical SMILES for 4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide is CNc1ccc(C(=O)NCCCN2CCN(C)C[C@@H]2c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide?
The InChIKey is HZRRYHMFRFAACV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-23-19-10-9-18(15-20(19)27(29)30)22(28)24-11-6-12-26-14-13-25(2)16-21(26)17-7-4-3-5-8-17/h3-5,7-10,15,21,23H,6,11-14,16H2,1-2H3,(H,24,28)/t21-/m1/s1.
What are the key properties of 4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide?
4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide has a molecular weight of 411.51 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide is sourced from PubChem (CID 37295705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).