N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide

C21H33N7O — CID 111365781

IUPACN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(/NCCCN(C)c1ccccc1)NCCCn1cccn1
InChIInChI=1S/C21H33N7O/c1-26(2)20(29)18-24-21(23-13-8-16-28-17-9-14-25-28)22-12-7-15-27(3)19-10-5-4-6-11-19/h4-6,9-11,14,17H,7-8,12-13,15-16,18H2,1-3H3,(H2,22,23,24)
InChIKeyQGHMWSXVXSUHPR-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.42
Rot. Bonds11

About N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide (PubChem CID 111365781) has the molecular formula C21H33N7O and a molecular weight of 399.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
PubChem CID111365781
Molecular FormulaC21H33N7O
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC NameN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(/NCCCN(C)c1ccccc1)NCCCn1cccn1
InChIInChI=1S/C21H33N7O/c1-26(2)20(29)18-24-21(23-13-8-16-28-17-9-14-25-28)22-12-7-15-27(3)19-10-5-4-6-11-19/h4-6,9-11,14,17H,7-8,12-13,15-16,18H2,1-3H3,(H2,22,23,24)
InChIKeyQGHMWSXVXSUHPR-UHFFFAOYSA-N
XLogP1.42
TPSA77.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110034299
2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904512
2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365777
2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111366089
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842810
2-[[(cyclopropylmethylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364292
2-[[(cyclopent-3-en-1-ylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047193
2-[[[(1-benzylpiperidin-4-yl)amino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365778
N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111904893
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110033782
2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365194
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide
CID 111517396

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide (CID 111365781) is N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide is CN(C)C(=O)C/N=C(/NCCCN(C)c1ccccc1)NCCCn1cccn1.
What is the InChIKey of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide?
The InChIKey is QGHMWSXVXSUHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O/c1-26(2)20(29)18-24-21(23-13-8-16-28-17-9-14-25-28)22-12-7-15-27(3)19-10-5-4-6-11-19/h4-6,9-11,14,17H,7-8,12-13,15-16,18H2,1-3H3,(H2,22,23,24).
What are the key properties of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide has a molecular weight of 399.54 g/mol, XLogP of 1.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111365781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).