(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide

C23H28Cl2N4O2 — CID 508924

IUPAC(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)NCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C23H28Cl2N4O2/c1-16(27-23(31)28-19-5-3-2-4-6-19)22(30)26-14-17-9-11-29(12-10-17)15-18-7-8-20(24)21(25)13-18/h2-8,13,16-17H,9-12,14-15H2,1H3,(H,26,30)(H2,27,28,31)/t16-/m0/s1
InChIKeyAKOOQDBALQLGJH-INIZCTEOSA-N
MW463.41 g/mol
LogP4.53
Rot. Bonds7

About (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide

(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide (PubChem CID 508924) has the molecular formula C23H28Cl2N4O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide
PubChem CID508924
Molecular FormulaC23H28Cl2N4O2
Molecular Weight463.41 g/mol
Exact Mass462.16
IUPAC Name(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)NCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C23H28Cl2N4O2/c1-16(27-23(31)28-19-5-3-2-4-6-19)22(30)26-14-17-9-11-29(12-10-17)15-18-7-8-20(24)21(25)13-18/h2-8,13,16-17H,9-12,14-15H2,1H3,(H,26,30)(H2,27,28,31)/t16-/m0/s1
InChIKeyAKOOQDBALQLGJH-INIZCTEOSA-N
XLogP4.53
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide?
The IUPAC name of (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide (CID 508924) is (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide.
What is the SMILES notation for (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide?
The canonical SMILES for (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide is C[C@H](NC(=O)Nc1ccccc1)C(=O)NCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide?
The InChIKey is AKOOQDBALQLGJH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28Cl2N4O2/c1-16(27-23(31)28-19-5-3-2-4-6-19)22(30)26-14-17-9-11-29(12-10-17)15-18-7-8-20(24)21(25)13-18/h2-8,13,16-17H,9-12,14-15H2,1H3,(H,26,30)(H2,27,28,31)/t16-/m0/s1.
What are the key properties of (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide?
(2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide has a molecular weight of 463.41 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(phenylcarbamoylamino)propanamide is sourced from PubChem (CID 508924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).