1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea

C13H22N6O2 — CID 174941203

IUPAC1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(NC(=O)NC)cc(C(CN)CN)c1
InChIInChI=1S/C13H22N6O2/c1-16-12(20)18-10-3-8(9(6-14)7-15)4-11(5-10)19-13(21)17-2/h3-5,9H,6-7,14-15H2,1-2H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyJCVCPSYPLOXOFB-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.19
Rot. Bonds5

About 1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea

1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea (PubChem CID 174941203) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea
PubChem CID174941203
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(NC(=O)NC)cc(C(CN)CN)c1
InChIInChI=1S/C13H22N6O2/c1-16-12(20)18-10-3-8(9(6-14)7-15)4-11(5-10)19-13(21)17-2/h3-5,9H,6-7,14-15H2,1-2H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyJCVCPSYPLOXOFB-UHFFFAOYSA-N
XLogP0.19
TPSA134.30 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.36
LogP ≤ 50.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea
CID 174941212
1-[4-(1-aminopropan-2-ylamino)phenyl]-3-methylurea
CID 103388916
N-[3-methyl-5-(methylcarbamoylamino)phenyl]acetamide
CID 129095419
2-(aminomethyl)-N-[4-(methylcarbamoylamino)phenyl]butanamide
CID 65225076
1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea
CID 175053322
2-amino-N-[4-(methylcarbamoylamino)phenyl]acetamide
CID 43710915
5-amino-4-methyl-N-[4-(methylcarbamoylamino)phenyl]pentanamide
CID 82011170
1-[3-(3-aminopropyl)phenyl]-3-methylurea
CID 89494810
2-methyl-3-(methylamino)-N-[4-(methylcarbamoylamino)phenyl]propanamide
CID 79195690
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
2-amino-3-methyl-N-[3-(methylcarbamoylamino)phenyl]pentanamide
CID 119702060
4-amino-N-[4-(methylcarbamoylamino)phenyl]butanamide
CID 43710929

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea?
The IUPAC name of 1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea (CID 174941203) is 1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea.
What is the SMILES notation for 1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea?
The canonical SMILES for 1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea is CNC(=O)Nc1cc(NC(=O)NC)cc(C(CN)CN)c1.
What is the InChIKey of 1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea?
The InChIKey is JCVCPSYPLOXOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-16-12(20)18-10-3-8(9(6-14)7-15)4-11(5-10)19-13(21)17-2/h3-5,9H,6-7,14-15H2,1-2H3,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea?
1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea has a molecular weight of 294.36 g/mol, XLogP of 0.19, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea is sourced from PubChem (CID 174941203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).