(2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide

C20H30N5O4+ — CID 7777019

IUPAC(2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H29N5O4/c1-15(19(26)22-20(27)21-16-5-3-2-4-6-16)23-11-13-24(14-12-23)17-7-9-18(10-8-17)25(28)29/h7-10,15-16H,2-6,11-14H2,1H3,(H2,21,22,26,27)/p+1/t15-/m1/s1
InChIKeyYPUFMMOZMLLMTL-OAHLLOKOSA-O
MW404.49 g/mol
LogP0.85
Rot. Bonds5

About (2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide

(2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 7777019) has the molecular formula C20H30N5O4+ and a molecular weight of 404.49 g/mol. Its IUPAC name is (2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID7777019
Molecular FormulaC20H30N5O4+
Molecular Weight404.49 g/mol
Exact Mass404.23
IUPAC Name(2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H29N5O4/c1-15(19(26)22-20(27)21-16-5-3-2-4-6-16)23-11-13-24(14-12-23)17-7-9-18(10-8-17)25(28)29/h7-10,15-16H,2-6,11-14H2,1H3,(H2,21,22,26,27)/p+1/t15-/m1/s1
InChIKeyYPUFMMOZMLLMTL-OAHLLOKOSA-O
XLogP0.85
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9462162
N-(cyclopropylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 55472130
N-cyclohexyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2932747
(2R)-N-cycloheptyl-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276816
(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528570
(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461962
N-(cyclopentylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 27172798
(2S)-N-(cyclohexylcarbamoyl)-2-(4-nitrophenoxy)propanamide
CID 7816857
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493229
(2S)-N-(cyclohexylcarbamoyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 8896287
(2R)-N-(cyclohexylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8896865
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130463

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide (CID 7777019) is (2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide is C[C@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is YPUFMMOZMLLMTL-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H29N5O4/c1-15(19(26)22-20(27)21-16-5-3-2-4-6-16)23-11-13-24(14-12-23)17-7-9-18(10-8-17)25(28)29/h7-10,15-16H,2-6,11-14H2,1H3,(H2,21,22,26,27)/p+1/t15-/m1/s1.
What are the key properties of (2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 404.49 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyclohexylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 7777019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).