4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide

C28H39N3O2 — CID 10694822

IUPAC4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(CC3CC3)C[C@@H]2C)cc1
InChIInChI=1S/C28H39N3O2/c1-5-30(6-2)28(32)23-12-14-24(15-13-23)31(25-8-7-9-26(18-25)33-4)27-16-17-29(19-21(27)3)20-22-10-11-22/h7-9,12-15,18,21-22,27H,5-6,10-11,16-17,19-20H2,1-4H3/t21-,27+/m0/s1
InChIKeyKEHOXWIRLSRNHN-KDYSTLNUSA-N
MW449.64 g/mol
LogP5.44
Rot. Bonds9

About 4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide

4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide (PubChem CID 10694822) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide
PubChem CID10694822
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(CC3CC3)C[C@@H]2C)cc1
InChIInChI=1S/C28H39N3O2/c1-5-30(6-2)28(32)23-12-14-24(15-13-23)31(25-8-7-9-26(18-25)33-4)27-16-17-29(19-21(27)3)20-22-10-11-22/h7-9,12-15,18,21-22,27H,5-6,10-11,16-17,19-20H2,1-4H3/t21-,27+/m0/s1
InChIKeyKEHOXWIRLSRNHN-KDYSTLNUSA-N
XLogP5.44
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide?
The IUPAC name of 4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide (CID 10694822) is 4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide.
What is the SMILES notation for 4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide?
The canonical SMILES for 4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(CC3CC3)C[C@@H]2C)cc1.
What is the InChIKey of 4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide?
The InChIKey is KEHOXWIRLSRNHN-KDYSTLNUSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-5-30(6-2)28(32)23-12-14-24(15-13-23)31(25-8-7-9-26(18-25)33-4)27-16-17-29(19-21(27)3)20-22-10-11-22/h7-9,12-15,18,21-22,27H,5-6,10-11,16-17,19-20H2,1-4H3/t21-,27+/m0/s1.
What are the key properties of 4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide?
4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide has a molecular weight of 449.64 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[(3S,4R)-1-(cyclopropylmethyl)-3-methylpiperidin-4-yl]-3-methoxyanilino)-N,N-diethylbenzamide is sourced from PubChem (CID 10694822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).