2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide

C24H29Cl2N5O2 — CID 71581809

IUPAC2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide
SMILESC[C@@H](Nc1cc(N2CCN(C(=O)[C@H]3CCCN3)CC2)ccc1C(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H29Cl2N5O2/c1-15(18-6-4-16(25)13-20(18)26)29-22-14-17(5-7-19(22)23(27)32)30-9-11-31(12-10-30)24(33)21-3-2-8-28-21/h4-7,13-15,21,28-29H,2-3,8-12H2,1H3,(H2,27,32)/t15-,21-/m1/s1
InChIKeyDAVTWGIZZJKJKC-QVKFZJNVSA-N
MW490.44 g/mol
LogP3.67
Rot. Bonds6

About 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide

2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide (PubChem CID 71581809) has the molecular formula C24H29Cl2N5O2 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide
PubChem CID71581809
Molecular FormulaC24H29Cl2N5O2
Molecular Weight490.44 g/mol
Exact Mass489.17
IUPAC Name2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide
SMILESC[C@@H](Nc1cc(N2CCN(C(=O)[C@H]3CCCN3)CC2)ccc1C(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H29Cl2N5O2/c1-15(18-6-4-16(25)13-20(18)26)29-22-14-17(5-7-19(22)23(27)32)30-9-11-31(12-10-30)24(33)21-3-2-8-28-21/h4-7,13-15,21,28-29H,2-3,8-12H2,1H3,(H2,27,32)/t15-,21-/m1/s1
InChIKeyDAVTWGIZZJKJKC-QVKFZJNVSA-N
XLogP3.67
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide?
The IUPAC name of 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide (CID 71581809) is 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide?
The canonical SMILES for 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide is C[C@@H](Nc1cc(N2CCN(C(=O)[C@H]3CCCN3)CC2)ccc1C(N)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide?
The InChIKey is DAVTWGIZZJKJKC-QVKFZJNVSA-N. The full InChI is InChI=1S/C24H29Cl2N5O2/c1-15(18-6-4-16(25)13-20(18)26)29-22-14-17(5-7-19(22)23(27)32)30-9-11-31(12-10-30)24(33)21-3-2-8-28-21/h4-7,13-15,21,28-29H,2-3,8-12H2,1H3,(H2,27,32)/t15-,21-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide?
2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide has a molecular weight of 490.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 71581809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).