1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea

C16H23N5O2 — CID 50994057

IUPAC1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea
SMILESCC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C16H23N5O2/c1-12(2)10-14(15(22)21(4)20(3)11-17)19-16(23)18-13-8-6-5-7-9-13/h5-9,12,14H,10H2,1-4H3,(H2,18,19,23)/t14-/m0/s1
InChIKeyCLOALCKDNZPWBO-AWEZNQCLSA-N
MW317.39 g/mol
LogP2.01
Rot. Bonds6

About 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea

1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea (PubChem CID 50994057) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea
PubChem CID50994057
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea
SMILESCC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C16H23N5O2/c1-12(2)10-14(15(22)21(4)20(3)11-17)19-16(23)18-13-8-6-5-7-9-13/h5-9,12,14H,10H2,1-4H3,(H2,18,19,23)/t14-/m0/s1
InChIKeyCLOALCKDNZPWBO-AWEZNQCLSA-N
XLogP2.01
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(Benzylcarbamoyl)-leucyl-methylazaalanine-nitrile
CID 50994058
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 23646334
N-methyl-2-[(4-methylphenyl)carbamoylamino]acetamide
CID 4885079
N-(3-methylbutyl)-N'-phenylethanediamide
CID 16193307
(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methyl-N-(2-oxopropyl)pentanamide
CID 71526011
(2S)-N-(2-amino-2-oxoethyl)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanamide
CID 71526098
1-(2-Oxoazepan-3-yl)-3-phenylurea
CID 2805572
N-ethyl-2-[3-(3-methylbutyl)-2,5-dioxo-1-phenyl-4-imidazolidinyl]acetamide
CID 2983576
N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide
CID 3221292
2-(3-Methyl-2-(phenylamino)butanoyl)piperazine-1-carbonitrile
CID 44218399
N-[(2S)-4-methyl-1-[4-[N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 44460732
2-(2-(m-Toluidino)-3-methylbutanoyl)piperazine-1-carbonitrile
CID 44479122

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea?
The IUPAC name of 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea (CID 50994057) is 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea is CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)N(C)C#N.
What is the InChIKey of 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea?
The InChIKey is CLOALCKDNZPWBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12(2)10-14(15(22)21(4)20(3)11-17)19-16(23)18-13-8-6-5-7-9-13/h5-9,12,14H,10H2,1-4H3,(H2,18,19,23)/t14-/m0/s1.
What are the key properties of 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea?
1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea has a molecular weight of 317.39 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-phenylurea is sourced from PubChem (CID 50994057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).