N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C21H27N5O — CID 111076620

IUPACN-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)c1
InChIInChI=1S/C21H27N5O/c1-15-10-16(2)12-19(11-15)24-20(22)23-14-17-6-5-7-18(13-17)25-21(27)26-8-3-4-9-26/h5-7,10-13H,3-4,8-9,14H2,1-2H3,(H,25,27)(H3,22,23,24)
InChIKeyZSNMKERDLJHQPT-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.86
Rot. Bonds4

About N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 111076620) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID111076620
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC NameN-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)c1
InChIInChI=1S/C21H27N5O/c1-15-10-16(2)12-19(11-15)24-20(22)23-14-17-6-5-7-18(13-17)25-21(27)26-8-3-4-9-26/h5-7,10-13H,3-4,8-9,14H2,1-2H3,(H,25,27)(H3,22,23,24)
InChIKeyZSNMKERDLJHQPT-UHFFFAOYSA-N
XLogP3.86
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.86
H-Bond Donors ≤ 53
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-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076639
N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076600
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046826
N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076682
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076648
N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076617
N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076661
1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111040229
1-(3,5-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035308
N-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 112725657
N-[3-(methoxymethyl)phenyl]azepane-1-carboxamide
CID 115581934
N-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111635921

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 111076620) is N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is Cc1cc(C)cc(N/C(N)=N/Cc2cccc(NC(=O)N3CCCC3)c2)c1.
What is the InChIKey of N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is ZSNMKERDLJHQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-15-10-16(2)12-19(11-15)24-20(22)23-14-17-6-5-7-18(13-17)25-21(27)26-8-3-4-9-26/h5-7,10-13H,3-4,8-9,14H2,1-2H3,(H,25,27)(H3,22,23,24).
What are the key properties of N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111076620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).