[3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone

C21H27N3O — CID 100635993

IUPAC[3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone
SMILESCCCCc1ccc(Nc2ccc(C(=O)N3CCCC3)cc2N)cc1
InChIInChI=1S/C21H27N3O/c1-2-3-6-16-7-10-18(11-8-16)23-20-12-9-17(15-19(20)22)21(25)24-13-4-5-14-24/h7-12,15,23H,2-6,13-14,22H2,1H3
InChIKeyRPWXHBNSUUXWAZ-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.59
Rot. Bonds6

About [3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone

[3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 100635993) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is [3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID100635993
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name[3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone
SMILESCCCCc1ccc(Nc2ccc(C(=O)N3CCCC3)cc2N)cc1
InChIInChI=1S/C21H27N3O/c1-2-3-6-16-7-10-18(11-8-16)23-20-12-9-17(15-19(20)22)21(25)24-13-4-5-14-24/h7-12,15,23H,2-6,13-14,22H2,1H3
InChIKeyRPWXHBNSUUXWAZ-UHFFFAOYSA-N
XLogP4.59
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100626134
3-amino-4-(4-butylanilino)-N-propan-2-ylbenzamide
CID 100635916
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
CID 154253813
[3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 100635678
methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
CID 110803251
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
[3-amino-4-(3-methylbutylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100635404
4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813413
2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide
CID 108502414
1-[2-amino-4-(4-butylanilino)phenyl]ethanone
CID 104528379

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone (CID 100635993) is [3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone is CCCCc1ccc(Nc2ccc(C(=O)N3CCCC3)cc2N)cc1.
What is the InChIKey of [3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is RPWXHBNSUUXWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-2-3-6-16-7-10-18(11-8-16)23-20-12-9-17(15-19(20)22)21(25)24-13-4-5-14-24/h7-12,15,23H,2-6,13-14,22H2,1H3.
What are the key properties of [3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone?
[3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 337.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 100635993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).