N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide

C24H31Cl2N5O — CID 140563127

IUPACN-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide
SMILESNc1ccccc1CN1CCC[C@H](Cc2c(NC(=O)N3CCNCC3)ccc(Cl)c2Cl)C1
InChIInChI=1S/C24H31Cl2N5O/c25-20-7-8-22(29-24(32)31-12-9-28-10-13-31)19(23(20)26)14-17-4-3-11-30(15-17)16-18-5-1-2-6-21(18)27/h1-2,5-8,17,28H,3-4,9-16,27H2,(H,29,32)/t17-/m1/s1
InChIKeyFDWOYZNWZKRAMO-QGZVFWFLSA-N
MW476.45 g/mol
LogP4.47
Rot. Bonds5

About N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide

N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide (PubChem CID 140563127) has the molecular formula C24H31Cl2N5O and a molecular weight of 476.45 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide
PubChem CID140563127
Molecular FormulaC24H31Cl2N5O
Molecular Weight476.45 g/mol
Exact Mass475.19
IUPAC NameN-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide
SMILESNc1ccccc1CN1CCC[C@H](Cc2c(NC(=O)N3CCNCC3)ccc(Cl)c2Cl)C1
InChIInChI=1S/C24H31Cl2N5O/c25-20-7-8-22(29-24(32)31-12-9-28-10-13-31)19(23(20)26)14-17-4-3-11-30(15-17)16-18-5-1-2-6-21(18)27/h1-2,5-8,17,28H,3-4,9-16,27H2,(H,29,32)/t17-/m1/s1
InChIKeyFDWOYZNWZKRAMO-QGZVFWFLSA-N
XLogP4.47
TPSA73.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea
CID 20714103
[1-[(2-aminophenyl)methyl]pyrrolidin-3-yl]methanol
CID 112624443
2-[1-[(2,3-dichlorophenyl)methyl]piperidin-3-yl]ethanol
CID 113346057
3-(3-benzylpiperidin-1-yl)-1-piperazin-1-ylpropan-1-one
CID 120981580
2-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728383
2-[2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]acetohydrazide
CID 115465290
2-[(3-chloropyrrolidin-1-yl)methyl]aniline
CID 130150251
(1-benzylpiperidin-3-yl)-piperazin-1-ylmethanone
CID 119915515
3-chloro-2-[(3-ethylpiperidin-1-yl)methyl]aniline
CID 63745585
(3S)-1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 26458106
N-(3,4-dichlorophenyl)-4-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11698340
methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate
CID 106585977

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide (CID 140563127) is N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide is Nc1ccccc1CN1CCC[C@H](Cc2c(NC(=O)N3CCNCC3)ccc(Cl)c2Cl)C1.
What is the InChIKey of N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide?
The InChIKey is FDWOYZNWZKRAMO-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31Cl2N5O/c25-20-7-8-22(29-24(32)31-12-9-28-10-13-31)19(23(20)26)14-17-4-3-11-30(15-17)16-18-5-1-2-6-21(18)27/h1-2,5-8,17,28H,3-4,9-16,27H2,(H,29,32)/t17-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide?
N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide has a molecular weight of 476.45 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[(2-aminophenyl)methyl]piperidin-3-yl]methyl]-3,4-dichlorophenyl]piperazine-1-carboxamide is sourced from PubChem (CID 140563127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).