[(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea

C20H31N3O — CID 6030056

IUPAC[(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea
SMILESCC12CCCC1C1CCC3=C/C(=N/NC(N)=O)CCC3(C)C1CC2
InChIInChI=1S/C20H31N3O/c1-19-9-3-4-16(19)15-6-5-13-12-14(22-23-18(21)24)7-11-20(13,2)17(15)8-10-19/h12,15-17H,3-11H2,1-2H3,(H3,21,23,24)/b22-14+
InChIKeyITUZGSVPOXPKFO-HYARGMPZSA-N
MW329.49 g/mol
LogP4.36
Rot. Bonds1

About [(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea

[(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea (PubChem CID 6030056) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is [(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea.

Molecular Properties

Compound Name[(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea
PubChem CID6030056
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name[(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea
SMILESCC12CCCC1C1CCC3=C/C(=N/NC(N)=O)CCC3(C)C1CC2
InChIInChI=1S/C20H31N3O/c1-19-9-3-4-16(19)15-6-5-13-12-14(22-23-18(21)24)7-11-20(13,2)17(15)8-10-19/h12,15-17H,3-11H2,1-2H3,(H3,21,23,24)/b22-14+
InChIKeyITUZGSVPOXPKFO-HYARGMPZSA-N
XLogP4.36
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[[3-(carbamoylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 4662654
[(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
CID 172986154
[(Z)-[(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 125115723
acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873
(8S,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22797419
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
CID 57025590
[(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 134990877
[(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
CID 134990874
ethyl N-[(6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene)amino]carbamate
CID 4203116
ethyl N-[(Z)-[(4aR,4bS,6aS,6bS,10aR,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-tetradecahydro-3H-indeno[2,1-a]phenanthren-2-ylidene]amino]carbamate
CID 124901503
(3S,8S,10R,13S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 168990563

Frequently Asked Questions

What is the IUPAC name of [(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea?
The IUPAC name of [(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea (CID 6030056) is [(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea.
What is the SMILES notation for [(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea?
The canonical SMILES for [(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea is CC12CCCC1C1CCC3=C/C(=N/NC(N)=O)CCC3(C)C1CC2.
What is the InChIKey of [(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea?
The InChIKey is ITUZGSVPOXPKFO-HYARGMPZSA-N. The full InChI is InChI=1S/C20H31N3O/c1-19-9-3-4-16(19)15-6-5-13-12-14(22-23-18(21)24)7-11-20(13,2)17(15)8-10-19/h12,15-17H,3-11H2,1-2H3,(H3,21,23,24)/b22-14+.
What are the key properties of [(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea?
[(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea has a molecular weight of 329.49 g/mol, XLogP of 4.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea is sourced from PubChem (CID 6030056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).