3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide

C20H30N4O3 — CID 87008109

IUPAC3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)N2CCCC(NC(C)=O)C2)c1
InChIInChI=1S/C20H30N4O3/c1-4-14(2)19(26)23-17-8-5-7-16(11-17)12-21-20(27)24-10-6-9-18(13-24)22-15(3)25/h5,7-8,11,14,18H,4,6,9-10,12-13H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)
InChIKeyRYROCUILDXDWPJ-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.48
Rot. Bonds6

About 3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide

3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide (PubChem CID 87008109) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide
PubChem CID87008109
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)N2CCCC(NC(C)=O)C2)c1
InChIInChI=1S/C20H30N4O3/c1-4-14(2)19(26)23-17-8-5-7-16(11-17)12-21-20(27)24-10-6-9-18(13-24)22-15(3)25/h5,7-8,11,14,18H,4,6,9-10,12-13H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)
InChIKeyRYROCUILDXDWPJ-UHFFFAOYSA-N
XLogP2.48
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carboxamide
CID 95135179
2-methyl-N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111909062
(3R)-3-acetamido-N-[[2-(dimethylamino)-4-pyridinyl]methyl]piperidine-1-carboxamide
CID 97098486
N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119716873
N-[3-[[[(2R)-2-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 30291694
(3S)-3-N-[[3-(2-methylpropanoylamino)phenyl]methyl]piperidine-1,3-dicarboxamide
CID 34591979
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111920485
N-[3-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111920484
2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111302098
4-amino-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 119716862
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide?
The IUPAC name of 3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide (CID 87008109) is 3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide?
The canonical SMILES for 3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide is CCC(C)C(=O)Nc1cccc(CNC(=O)N2CCCC(NC(C)=O)C2)c1.
What is the InChIKey of 3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide?
The InChIKey is RYROCUILDXDWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-4-14(2)19(26)23-17-8-5-7-16(11-17)12-21-20(27)24-10-6-9-18(13-24)22-15(3)25/h5,7-8,11,14,18H,4,6,9-10,12-13H2,1-3H3,(H,21,27)(H,22,25)(H,23,26).
What are the key properties of 3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide?
3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[[3-(2-methylbutanoylamino)phenyl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 87008109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).