actinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide

C19H27AcB2N6O3- — CID 23639489

IUPACactinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide
SMILESCB(O)/N=C(/NB(C)O)Nc1cccc(NC(=O)Nc2ccc(CC(C)[NH-])cc2)c1.[Ac]
InChIInChI=1S/C19H27B2N6O3.Ac/c1-13(22)11-14-7-9-15(10-8-14)24-19(28)25-17-6-4-5-16(12-17)23-18(26-20(2)29)27-21(3)30;/h4-10,12-13,22,29-30H,11H2,1-3H3,(H2,23,26,27)(H2,24,25,28);/q-1;
InChIKeyHKKXDFBOUJTLNU-UHFFFAOYSA-N
MW636.09 g/mol
LogP2.89
Rot. Bonds7

About actinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide

actinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide (PubChem CID 23639489) has the molecular formula C19H27AcB2N6O3- and a molecular weight of 636.09 g/mol. Its IUPAC name is actinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide.

Molecular Properties

Compound Nameactinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide
PubChem CID23639489
Molecular FormulaC19H27AcB2N6O3-
Molecular Weight636.09 g/mol
Exact Mass636.26
IUPAC Nameactinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide
SMILESCB(O)/N=C(/NB(C)O)Nc1cccc(NC(=O)Nc2ccc(CC(C)[NH-])cc2)c1.[Ac]
InChIInChI=1S/C19H27B2N6O3.Ac/c1-13(22)11-14-7-9-15(10-8-14)24-19(28)25-17-6-4-5-16(12-17)23-18(26-20(2)29)27-21(3)30;/h4-10,12-13,22,29-30H,11H2,1-3H3,(H2,23,26,27)(H2,24,25,28);/q-1;
InChIKeyHKKXDFBOUJTLNU-UHFFFAOYSA-N
XLogP2.89
TPSA141.81 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.09
LogP ≤ 52.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 20666953
1-[3-(hydroxymethyl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 131994372
1-[4-(butan-2-ylamino)phenyl]-3-phenylurea
CID 112980502
1-(3-acetylphenyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
CID 51130126
1-(3-ethylphenyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 61348000
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
N-[3-[(4-bromophenyl)carbamoylamino]phenyl]acetamide
CID 6468047
N-[3-(2-hydroxypropylcarbamoylamino)phenyl]acetamide
CID 108884122
N-[3-[(4-cyanophenyl)carbamoylamino]phenyl]acetamide
CID 108884114
1-ethyl-3-[3-(propan-2-ylcarbamoylamino)phenyl]urea
CID 47202672

Frequently Asked Questions

What is the IUPAC name of actinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide?
The IUPAC name of actinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide (CID 23639489) is actinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide.
What is the SMILES notation for actinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide?
The canonical SMILES for actinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide is CB(O)/N=C(/NB(C)O)Nc1cccc(NC(=O)Nc2ccc(CC(C)[NH-])cc2)c1.[Ac].
What is the InChIKey of actinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide?
The InChIKey is HKKXDFBOUJTLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27B2N6O3.Ac/c1-13(22)11-14-7-9-15(10-8-14)24-19(28)25-17-6-4-5-16(12-17)23-18(26-20(2)29)27-21(3)30;/h4-10,12-13,22,29-30H,11H2,1-3H3,(H2,23,26,27)(H2,24,25,28);/q-1;.
What are the key properties of actinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide?
actinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide has a molecular weight of 636.09 g/mol, XLogP of 2.89, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;1-[4-[[3-[[(Z)-N,N'-bis[hydroxy(methyl)boranyl]carbamimidoyl]amino]phenyl]carbamoylamino]phenyl]propan-2-ylazanide is sourced from PubChem (CID 23639489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).