N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide

C21H24N4O4 — CID 47849124

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide
SMILESO=C(Nc1ccccc1)NC1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N4O4/c26-20(23-16-4-2-1-3-5-16)24-17-8-10-25(11-9-17)21(27)22-13-15-6-7-18-19(12-15)29-14-28-18/h1-7,12,17H,8-11,13-14H2,(H,22,27)(H2,23,24,26)
InChIKeyCEOKUAOGBSFCDN-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.91
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide (PubChem CID 47849124) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide
PubChem CID47849124
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide
SMILESO=C(Nc1ccccc1)NC1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N4O4/c26-20(23-16-4-2-1-3-5-16)24-17-8-10-25(11-9-17)21(27)22-13-15-6-7-18-19(12-15)29-14-28-18/h1-7,12,17H,8-11,13-14H2,(H,22,27)(H2,23,24,26)
InChIKeyCEOKUAOGBSFCDN-UHFFFAOYSA-N
XLogP2.91
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402
N-(1,3-benzodioxol-5-ylmethyl)-4-(propylsulfonylamino)piperidine-1-carboxamide
CID 38268339
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
CID 127233403
N-(1,3-benzodioxol-5-ylmethyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165135
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 113107192
(3R)-3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carboxamide
CID 95135179
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 1445053
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
4-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carboxamide
CID 38202881
N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 38221399
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105659
N-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84529504

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide (CID 47849124) is N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide is O=C(Nc1ccccc1)NC1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide?
The InChIKey is CEOKUAOGBSFCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-20(23-16-4-2-1-3-5-16)24-17-8-10-25(11-9-17)21(27)22-13-15-6-7-18-19(12-15)29-14-28-18/h1-7,12,17H,8-11,13-14H2,(H,22,27)(H2,23,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide is sourced from PubChem (CID 47849124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).