2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide

C21H27N5O2 — CID 134004428

IUPAC2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
SMILESCC(C)NC(=O)Nc1ccccc1C(=O)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H27N5O2/c1-15(2)24-21(28)25-18-8-4-3-7-17(18)20(27)23-14-16-9-10-22-19(13-16)26-11-5-6-12-26/h3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H,23,27)(H2,24,25,28)
InChIKeyXRDPFSNYFUPXKA-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.14
Rot. Bonds6

About 2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide

2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide (PubChem CID 134004428) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
PubChem CID134004428
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
SMILESCC(C)NC(=O)Nc1ccccc1C(=O)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H27N5O2/c1-15(2)24-21(28)25-18-8-4-3-7-17(18)20(27)23-14-16-9-10-22-19(13-16)26-11-5-6-12-26/h3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H,23,27)(H2,24,25,28)
InChIKeyXRDPFSNYFUPXKA-UHFFFAOYSA-N
XLogP3.14
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 119946403
1-(2-methylsulfanylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 87003359
1-(2-ethylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 50830250
1-(2-fluorophenyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 24651164
2-amino-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]benzamide;dihydrochloride
CID 119946399
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 87003335
1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 42954515
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 154737151
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-propan-2-ylurea
CID 36506612
2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]quinoline-4-carboxamide
CID 36754760
4-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 55522332
2-hydroxy-2-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 111432227

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
The IUPAC name of 2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide (CID 134004428) is 2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide.
What is the SMILES notation for 2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
The canonical SMILES for 2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide is CC(C)NC(=O)Nc1ccccc1C(=O)NCc1ccnc(N2CCCC2)c1.
What is the InChIKey of 2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
The InChIKey is XRDPFSNYFUPXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15(2)24-21(28)25-18-8-4-3-7-17(18)20(27)23-14-16-9-10-22-19(13-16)26-11-5-6-12-26/h3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H,23,27)(H2,24,25,28).
What are the key properties of 2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide has a molecular weight of 381.48 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide is sourced from PubChem (CID 134004428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).