[4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

C23H30N4O3 — CID 44568383

IUPAC[4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc(N(CC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIInChI=1S/C23H30N4O3/c1-24-17-21(15-22(24)23(28)25-13-5-6-14-25)26(16-18-7-3-2-4-8-18)19-9-11-20(12-10-19)27(29)30/h9-12,15,17-18H,2-8,13-14,16H2,1H3
InChIKeyVHKZXRZTMAVRKT-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.89
Rot. Bonds6

About [4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44568383) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is [4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID44568383
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name[4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc(N(CC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIInChI=1S/C23H30N4O3/c1-24-17-21(15-22(24)23(28)25-13-5-6-14-25)26(16-18-7-3-2-4-8-18)19-9-11-20(12-10-19)27(29)30/h9-12,15,17-18H,2-8,13-14,16H2,1H3
InChIKeyVHKZXRZTMAVRKT-UHFFFAOYSA-N
XLogP4.89
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 44568383) is [4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is Cn1cc(N(CC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1.
What is the InChIKey of [4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VHKZXRZTMAVRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-24-17-21(15-22(24)23(28)25-13-5-6-14-25)26(16-18-7-3-2-4-8-18)19-9-11-20(12-10-19)27(29)30/h9-12,15,17-18H,2-8,13-14,16H2,1H3.
What are the key properties of [4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 410.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(cyclohexylmethyl)-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44568383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).