N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide

C18H21Br2N3O2 — CID 129439535

IUPACN-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide
SMILESCC(=NNC(=O)[C@]1(C)CC1(Br)Br)c1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C18H21Br2N3O2/c1-11(22-23-16(25)17(2)10-18(17,19)20)13-7-4-8-14(9-13)21-15(24)12-5-3-6-12/h4,7-9,12H,3,5-6,10H2,1-2H3,(H,21,24)(H,23,25)/t17-/m0/s1
InChIKeyMSUYICCOBYEYGQ-KRWDZBQOSA-N
MW471.19 g/mol
LogP4.16
Rot. Bonds5

About N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide

N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide (PubChem CID 129439535) has the molecular formula C18H21Br2N3O2 and a molecular weight of 471.19 g/mol. Its IUPAC name is N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide
PubChem CID129439535
Molecular FormulaC18H21Br2N3O2
Molecular Weight471.19 g/mol
Exact Mass469.00
IUPAC NameN-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide
SMILESCC(=NNC(=O)[C@]1(C)CC1(Br)Br)c1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C18H21Br2N3O2/c1-11(22-23-16(25)17(2)10-18(17,19)20)13-7-4-8-14(9-13)21-15(24)12-5-3-6-12/h4,7-9,12H,3,5-6,10H2,1-2H3,(H,21,24)(H,23,25)/t17-/m0/s1
InChIKeyMSUYICCOBYEYGQ-KRWDZBQOSA-N
XLogP4.16
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.19
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-methylbenzamide
CID 3653941
N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide
CID 4578021
N'-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]oxamide
CID 3771938
N-[3-[(Z)-C-methyl-N-[(2-phenylacetyl)amino]carbonimidoyl]phenyl]cyclohexanecarboxamide
CID 6260418
5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
CID 4105302
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]cyclopentanecarboxamide
CID 24704616
N-[(Z)-1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-fluorobenzamide
CID 6026889
N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide
CID 5095870
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-nitrobenzamide
CID 1358532
N-[(E)-1-[3-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-4-phenylbenzamide
CID 7308855
N-[(Z)-1-[3-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-hydroxybenzamide
CID 6178413
N-[1-[3-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-4-phenylbenzamide
CID 3425855

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide (CID 129439535) is N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide is CC(=NNC(=O)[C@]1(C)CC1(Br)Br)c1cccc(NC(=O)C2CCC2)c1.
What is the InChIKey of N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide?
The InChIKey is MSUYICCOBYEYGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21Br2N3O2/c1-11(22-23-16(25)17(2)10-18(17,19)20)13-7-4-8-14(9-13)21-15(24)12-5-3-6-12/h4,7-9,12H,3,5-6,10H2,1-2H3,(H,21,24)(H,23,25)/t17-/m0/s1.
What are the key properties of N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide?
N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide has a molecular weight of 471.19 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 129439535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).