4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide

C21H28N6O — CID 59894277

IUPAC4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide
SMILESNC(=O)c1ccc(N)c(Nc2cc(NC3CCNC3)cc(N3CCCC3)c2)c1
InChIInChI=1S/C21H28N6O/c22-19-4-3-14(21(23)28)9-20(19)26-17-10-16(25-15-5-6-24-13-15)11-18(12-17)27-7-1-2-8-27/h3-4,9-12,15,24-26H,1-2,5-8,13,22H2,(H2,23,28)
InChIKeyYIBHTBWVSLQPLC-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.49
Rot. Bonds6

About 4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide

4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide (PubChem CID 59894277) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide.

Molecular Properties

Compound Name4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide
PubChem CID59894277
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide
SMILESNC(=O)c1ccc(N)c(Nc2cc(NC3CCNC3)cc(N3CCCC3)c2)c1
InChIInChI=1S/C21H28N6O/c22-19-4-3-14(21(23)28)9-20(19)26-17-10-16(25-15-5-6-24-13-15)11-18(12-17)27-7-1-2-8-27/h3-4,9-12,15,24-26H,1-2,5-8,13,22H2,(H2,23,28)
InChIKeyYIBHTBWVSLQPLC-UHFFFAOYSA-N
XLogP2.49
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide?
The IUPAC name of 4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide (CID 59894277) is 4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide.
What is the SMILES notation for 4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide?
The canonical SMILES for 4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide is NC(=O)c1ccc(N)c(Nc2cc(NC3CCNC3)cc(N3CCCC3)c2)c1.
What is the InChIKey of 4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide?
The InChIKey is YIBHTBWVSLQPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c22-19-4-3-14(21(23)28)9-20(19)26-17-10-16(25-15-5-6-24-13-15)11-18(12-17)27-7-1-2-8-27/h3-4,9-12,15,24-26H,1-2,5-8,13,22H2,(H2,23,28).
What are the key properties of 4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide?
4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide has a molecular weight of 380.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-pyrrolidin-1-yl-5-(pyrrolidin-3-ylamino)anilino]benzamide is sourced from PubChem (CID 59894277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).