1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea

C20H36N6O3 — CID 174815239

IUPAC1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea
SMILESCCCCCCCCCCCCOc1ccc(N(N)C(N)=O)cc1N(N)C(N)=O
InChIInChI=1S/C20H36N6O3/c1-2-3-4-5-6-7-8-9-10-11-14-29-18-13-12-16(25(23)19(21)27)15-17(18)26(24)20(22)28/h12-13,15H,2-11,14,23-24H2,1H3,(H2,21,27)(H2,22,28)
InChIKeyKIIKPSNCHCLGJM-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.50
Rot. Bonds14

About 1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea

1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea (PubChem CID 174815239) has the molecular formula C20H36N6O3 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea.

Molecular Properties

Compound Name1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea
PubChem CID174815239
Molecular FormulaC20H36N6O3
Molecular Weight408.55 g/mol
Exact Mass408.28
IUPAC Name1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea
SMILESCCCCCCCCCCCCOc1ccc(N(N)C(N)=O)cc1N(N)C(N)=O
InChIInChI=1S/C20H36N6O3/c1-2-3-4-5-6-7-8-9-10-11-14-29-18-13-12-16(25(23)19(21)27)15-17(18)26(24)20(22)28/h12-13,15H,2-11,14,23-24H2,1H3,(H2,21,27)(H2,22,28)
InChIKeyKIIKPSNCHCLGJM-UHFFFAOYSA-N
XLogP3.50
TPSA153.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-hexoxybenzamide
CID 43448578
3-amino-4-octoxybenzamide
CID 43448577
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-methoxy-3-pentoxybenzamide
CID 82041442
3-chloro-4-dodecoxybenzamide
CID 172740881
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475
2,3,4-tridodecoxybenzamide
CID 172754331
1,4,5,8-tetradodecoxyanthracene-9,10-dione
CID 10056702
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
1,4,5,8-tetrahexoxyanthracene
CID 101142141

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea?
The IUPAC name of 1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea (CID 174815239) is 1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea.
What is the SMILES notation for 1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea?
The canonical SMILES for 1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea is CCCCCCCCCCCCOc1ccc(N(N)C(N)=O)cc1N(N)C(N)=O.
What is the InChIKey of 1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea?
The InChIKey is KIIKPSNCHCLGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O3/c1-2-3-4-5-6-7-8-9-10-11-14-29-18-13-12-16(25(23)19(21)27)15-17(18)26(24)20(22)28/h12-13,15H,2-11,14,23-24H2,1H3,(H2,21,27)(H2,22,28).
What are the key properties of 1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea?
1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea has a molecular weight of 408.55 g/mol, XLogP of 3.50, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea is sourced from PubChem (CID 174815239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).