N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide

C18H25ClN2O — CID 96553005

IUPACN-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide
SMILESO=C(CCl)N(C[C@H]1CCCN(Cc2ccccc2)C1)C1CC1
InChIInChI=1S/C18H25ClN2O/c19-11-18(22)21(17-8-9-17)14-16-7-4-10-20(13-16)12-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2/t16-/m0/s1
InChIKeyACJZSRYZQPLIKF-INIZCTEOSA-N
MW320.86 g/mol
LogP3.13
Rot. Bonds6

About N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide

N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide (PubChem CID 96553005) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide.

Molecular Properties

Compound NameN-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide
PubChem CID96553005
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC NameN-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide
SMILESO=C(CCl)N(C[C@H]1CCCN(Cc2ccccc2)C1)C1CC1
InChIInChI=1S/C18H25ClN2O/c19-11-18(22)21(17-8-9-17)14-16-7-4-10-20(13-16)12-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2/t16-/m0/s1
InChIKeyACJZSRYZQPLIKF-INIZCTEOSA-N
XLogP3.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1-benzylpiperidin-3-yl]-2-chloro-N-cyclopropylacetamide
CID 66565177
2-[[(3R)-1-benzylpiperidin-3-yl]methyl-cyclopropylamino]ethanol
CID 96552834
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
2-amino-N-[(1-benzylpiperidin-3-yl)methyl]-N-propan-2-ylacetamide
CID 66565227
1-benzyl-3-(chloromethyl)piperidine;hydrochloride
CID 53433579
2-[[(3R)-1-benzylpiperidin-3-yl]methyl-propan-2-ylamino]acetic acid
CID 96552793
2-[(1-benzylpyrrolidin-3-yl)methyl-cyclopropylamino]acetic acid
CID 66565012
2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid
CID 174346331
2-amino-N-[(3S)-1-benzylpiperidin-3-yl]-N-cyclopropylacetamide
CID 66565237
(2S)-2-amino-N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-ethylpropanamide
CID 96553063
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine
CID 51598828

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide?
The IUPAC name of N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide (CID 96553005) is N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide.
What is the SMILES notation for N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide?
The canonical SMILES for N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide is O=C(CCl)N(C[C@H]1CCCN(Cc2ccccc2)C1)C1CC1.
What is the InChIKey of N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide?
The InChIKey is ACJZSRYZQPLIKF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25ClN2O/c19-11-18(22)21(17-8-9-17)14-16-7-4-10-20(13-16)12-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2/t16-/m0/s1.
What are the key properties of N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide?
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide has a molecular weight of 320.86 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide is sourced from PubChem (CID 96553005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).