N-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine

C26H31N5O2 — CID 155574543

IUPACN-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine
SMILESCNc1ccccc1N.O=Cc1ccc(C(=O)NCC2CCCN2Cc2ccccc2)cn1
InChIInChI=1S/C19H21N3O2.C7H10N2/c23-14-17-9-8-16(11-20-17)19(24)21-12-18-7-4-10-22(18)13-15-5-2-1-3-6-15;1-9-7-5-3-2-4-6(7)8/h1-3,5-6,8-9,11,14,18H,4,7,10,12-13H2,(H,21,24);2-5,9H,8H2,1H3
InChIKeyZZFFQKFDVMZGBK-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.60
Rot. Bonds7

About N-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine

N-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine (PubChem CID 155574543) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound NameN-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine
PubChem CID155574543
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine
SMILESCNc1ccccc1N.O=Cc1ccc(C(=O)NCC2CCCN2Cc2ccccc2)cn1
InChIInChI=1S/C19H21N3O2.C7H10N2/c23-14-17-9-8-16(11-20-17)19(24)21-12-18-7-4-10-22(18)13-15-5-2-1-3-6-15;1-9-7-5-3-2-4-6(7)8/h1-3,5-6,8-9,11,14,18H,4,7,10,12-13H2,(H,21,24);2-5,9H,8H2,1H3
InChIKeyZZFFQKFDVMZGBK-UHFFFAOYSA-N
XLogP3.60
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine?
The IUPAC name of N-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine (CID 155574543) is N-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for N-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine?
The canonical SMILES for N-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine is CNc1ccccc1N.O=Cc1ccc(C(=O)NCC2CCCN2Cc2ccccc2)cn1.
What is the InChIKey of N-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine?
The InChIKey is ZZFFQKFDVMZGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.C7H10N2/c23-14-17-9-8-16(11-20-17)19(24)21-12-18-7-4-10-22(18)13-15-5-2-1-3-6-15;1-9-7-5-3-2-4-6(7)8/h1-3,5-6,8-9,11,14,18H,4,7,10,12-13H2,(H,21,24);2-5,9H,8H2,1H3.
What are the key properties of N-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine?
N-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine has a molecular weight of 445.57 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrolidin-2-yl)methyl]-6-formylpyridine-3-carboxamide;2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 155574543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).