N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C20H33N5O — CID 111158521

IUPACN-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCCCN(C)/C(=N/Cc1cccc(NC(=O)N2CCCC2)c1)NCC
InChIInChI=1S/C20H33N5O/c1-4-6-12-24(3)19(21-5-2)22-16-17-10-9-11-18(15-17)23-20(26)25-13-7-8-14-25/h9-11,15H,4-8,12-14,16H2,1-3H3,(H,21,22)(H,23,26)
InChIKeyCRPJBDKVYPCZJV-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.51
Rot. Bonds7

About N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 111158521) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID111158521
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC NameN-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCCCN(C)/C(=N/Cc1cccc(NC(=O)N2CCCC2)c1)NCC
InChIInChI=1S/C20H33N5O/c1-4-6-12-24(3)19(21-5-2)22-16-17-10-9-11-18(15-17)23-20(26)25-13-7-8-14-25/h9-11,15H,4-8,12-14,16H2,1-3H3,(H,21,22)(H,23,26)
InChIKeyCRPJBDKVYPCZJV-UHFFFAOYSA-N
XLogP3.51
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109497768
3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111158189
N-[3-[[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111153384
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111943467
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111345265
N-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111635921
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110976854
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111224063
N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109488752
N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111131008
N-[3-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110979512
N-[3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111622670

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 111158521) is N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is CCCCN(C)/C(=N/Cc1cccc(NC(=O)N2CCCC2)c1)NCC.
What is the InChIKey of N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is CRPJBDKVYPCZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-4-6-12-24(3)19(21-5-2)22-16-17-10-9-11-18(15-17)23-20(26)25-13-7-8-14-25/h9-11,15H,4-8,12-14,16H2,1-3H3,(H,21,22)(H,23,26).
What are the key properties of N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 359.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111158521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).