4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

C20H29N3O3 — CID 122012468

IUPAC4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCN(c2ccccc2)CC1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C20H29N3O3/c24-19(25)16-6-8-17(9-7-16)22-20(26)21-14-15-10-12-23(13-11-15)18-4-2-1-3-5-18/h1-5,15-17H,6-14H2,(H,24,25)(H2,21,22,26)
InChIKeyRHAXVFQTMKKMSI-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.85
Rot. Bonds5

About 4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122012468) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122012468
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCN(c2ccccc2)CC1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C20H29N3O3/c24-19(25)16-6-8-17(9-7-16)22-20(26)21-14-15-10-12-23(13-11-15)18-4-2-1-3-5-18/h1-5,15-17H,6-14H2,(H,24,25)(H2,21,22,26)
InChIKeyRHAXVFQTMKKMSI-UHFFFAOYSA-N
XLogP2.85
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclobutyl-3-[(1-phenylpiperidin-4-yl)methyl]urea
CID 141180797
1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 51127812
4-[[(4-hydroxycyclohexyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79524947
1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]urea
CID 124742813
cis-(1R,3S)-3-(cyclopropylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106323981
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95141495
4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000033
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
1-cyclopropyl-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 95312527
1-phenylmethoxy-3-(1-phenylpiperidin-4-yl)urea
CID 86842294
4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
CID 55652195
1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300487

Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122012468) is 4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCC1CCN(c2ccccc2)CC1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is RHAXVFQTMKKMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c24-19(25)16-6-8-17(9-7-16)22-20(26)21-14-15-10-12-23(13-11-15)18-4-2-1-3-5-18/h1-5,15-17H,6-14H2,(H,24,25)(H2,21,22,26).
What are the key properties of 4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenylpiperidin-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122012468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).