4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide

C29H41N3O2 — CID 10695424

IUPAC4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(CC3CC3)C[C@@H]2C)cc1
InChIInChI=1S/C29H41N3O2/c1-6-30(7-2)29(33)25-15-13-24(14-16-25)28(26-9-8-10-27(17-26)34-5)32-19-21(3)31(18-22(32)4)20-23-11-12-23/h8-10,13-17,21-23,28H,6-7,11-12,18-20H2,1-5H3/t21-,22+,28-/m1/s1
InChIKeyAYWQCTYILXHFKM-RZIGYZOXSA-N
MW463.67 g/mol
LogP5.07
Rot. Bonds9

About 4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide

4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide (PubChem CID 10695424) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
PubChem CID10695424
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC Name4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(CC3CC3)C[C@@H]2C)cc1
InChIInChI=1S/C29H41N3O2/c1-6-30(7-2)29(33)25-15-13-24(14-16-25)28(26-9-8-10-27(17-26)34-5)32-19-21(3)31(18-22(32)4)20-23-11-12-23/h8-10,13-17,21-23,28H,6-7,11-12,18-20H2,1-5H3/t21-,22+,28-/m1/s1
InChIKeyAYWQCTYILXHFKM-RZIGYZOXSA-N
XLogP5.07
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide (CID 10695424) is 4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(CC3CC3)C[C@@H]2C)cc1.
What is the InChIKey of 4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The InChIKey is AYWQCTYILXHFKM-RZIGYZOXSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-6-30(7-2)29(33)25-15-13-24(14-16-25)28(26-9-8-10-27(17-26)34-5)32-19-21(3)31(18-22(32)4)20-23-11-12-23/h8-10,13-17,21-23,28H,6-7,11-12,18-20H2,1-5H3/t21-,22+,28-/m1/s1.
What are the key properties of 4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide has a molecular weight of 463.67 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10695424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).