[2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone

C24H28N4O4 — CID 55990474

IUPAC[2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone
SMILESCN(C)c1ccc(C(=O)c2ccccc2C(=O)N2CCN(CC3CC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H28N4O4/c1-25(2)21-10-9-18(15-22(21)28(31)32)23(29)19-5-3-4-6-20(19)24(30)27-13-11-26(12-14-27)16-17-7-8-17/h3-6,9-10,15,17H,7-8,11-14,16H2,1-2H3
InChIKeyCXMVWGLTSBQWAX-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.06
Rot. Bonds7

About [2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone

[2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone (PubChem CID 55990474) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone
PubChem CID55990474
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name[2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone
SMILESCN(C)c1ccc(C(=O)c2ccccc2C(=O)N2CCN(CC3CC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H28N4O4/c1-25(2)21-10-9-18(15-22(21)28(31)32)23(29)19-5-3-4-6-20(19)24(30)27-13-11-26(12-14-27)16-17-7-8-17/h3-6,9-10,15,17H,7-8,11-14,16H2,1-2H3
InChIKeyCXMVWGLTSBQWAX-UHFFFAOYSA-N
XLogP3.06
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-(cyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 34832562
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
N-(dicyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 55547192
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55546853
N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 120506662
N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 119495478
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(ethylamino)ethyl]benzamide
CID 119505274
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide
CID 71891603
[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119483832
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
CID 32581309
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]benzamide
CID 55869932
2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891490

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone?
The IUPAC name of [2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone (CID 55990474) is [2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for [2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone?
The canonical SMILES for [2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone is CN(C)c1ccc(C(=O)c2ccccc2C(=O)N2CCN(CC3CC3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone?
The InChIKey is CXMVWGLTSBQWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-25(2)21-10-9-18(15-22(21)28(31)32)23(29)19-5-3-4-6-20(19)24(30)27-13-11-26(12-14-27)16-17-7-8-17/h3-6,9-10,15,17H,7-8,11-14,16H2,1-2H3.
What are the key properties of [2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone?
[2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone has a molecular weight of 436.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]-[4-(dimethylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 55990474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).