4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide

C25H27N3O2 — CID 155556732

IUPAC4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCC4CC4)c3)cc2)c1
InChIInChI=1S/C25H27N3O2/c1-17(21-4-3-5-23(14-21)30-2)28-25(29)20-10-8-19(9-11-20)22-12-13-26-24(15-22)27-16-18-6-7-18/h3-5,8-15,17-18H,6-7,16H2,1-2H3,(H,26,27)(H,28,29)/t17-/m1/s1
InChIKeySCOXTVBTPMVBKV-QGZVFWFLSA-N
MW401.51 g/mol
LogP5.07
Rot. Bonds8

About 4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide

4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide (PubChem CID 155556732) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
PubChem CID155556732
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCC4CC4)c3)cc2)c1
InChIInChI=1S/C25H27N3O2/c1-17(21-4-3-5-23(14-21)30-2)28-25(29)20-10-8-19(9-11-20)22-12-13-26-24(15-22)27-16-18-6-7-18/h3-5,8-15,17-18H,6-7,16H2,1-2H3,(H,26,27)(H,28,29)/t17-/m1/s1
InChIKeySCOXTVBTPMVBKV-QGZVFWFLSA-N
XLogP5.07
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide (CID 155556732) is 4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide is COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCC4CC4)c3)cc2)c1.
What is the InChIKey of 4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
The InChIKey is SCOXTVBTPMVBKV-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17(21-4-3-5-23(14-21)30-2)28-25(29)20-10-8-19(9-11-20)22-12-13-26-24(15-22)27-16-18-6-7-18/h3-5,8-15,17-18H,6-7,16H2,1-2H3,(H,26,27)(H,28,29)/t17-/m1/s1.
What are the key properties of 4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide has a molecular weight of 401.51 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 155556732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).