propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate

C25H34N4O3 — CID 86898981

IUPACpropan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)NCc1ccnc(N2CCCCCC2)c1)c1ccccc1
InChIInChI=1S/C25H34N4O3/c1-19(2)32-24(30)17-22(21-10-6-5-7-11-21)28-25(31)27-18-20-12-13-26-23(16-20)29-14-8-3-4-9-15-29/h5-7,10-13,16,19,22H,3-4,8-9,14-15,17-18H2,1-2H3,(H2,27,28,31)
InChIKeyKDHWKBPRAIZOHT-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.34
Rot. Bonds8

About propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate

propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 86898981) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate
PubChem CID86898981
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Namepropan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)NCc1ccnc(N2CCCCCC2)c1)c1ccccc1
InChIInChI=1S/C25H34N4O3/c1-19(2)32-24(30)17-22(21-10-6-5-7-11-21)28-25(31)27-18-20-12-13-26-23(16-20)29-14-8-3-4-9-15-29/h5-7,10-13,16,19,22H,3-4,8-9,14-15,17-18H2,1-2H3,(H2,27,28,31)
InChIKeyKDHWKBPRAIZOHT-UHFFFAOYSA-N
XLogP4.34
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate
CID 50830179
1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 42954515
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55922865
1-[(2R)-1-(furan-2-yl)propan-2-yl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 94030410
2-amino-2-phenyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]acetamide
CID 119841340
2-hydroxy-2-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 111432227
3-amino-3-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propanamide
CID 119952941
1-(1-hydroxy-4-methylpentan-3-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111504417
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-hydroxypentan-3-yl)urea
CID 111455369
1-(2-methylsulfanylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 87003359
3-amino-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]butanamide
CID 119841392
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-propan-2-ylurea
CID 36506612

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate (CID 86898981) is propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate is CC(C)OC(=O)CC(NC(=O)NCc1ccnc(N2CCCCCC2)c1)c1ccccc1.
What is the InChIKey of propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is KDHWKBPRAIZOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-19(2)32-24(30)17-22(21-10-6-5-7-11-21)28-25(31)27-18-20-12-13-26-23(16-20)29-14-8-3-4-9-15-29/h5-7,10-13,16,19,22H,3-4,8-9,14-15,17-18H2,1-2H3,(H2,27,28,31).
What are the key properties of propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate?
propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 438.57 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 86898981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).