1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea

C16H20ClN5O2 — CID 144838717

IUPAC1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea
SMILESCN(Cc1ccc(Cl)o1)c1c(C2CC2)cccc1N(N)C(=O)NN
InChIInChI=1S/C16H20ClN5O2/c1-21(9-11-7-8-14(17)24-11)15-12(10-5-6-10)3-2-4-13(15)22(19)16(23)20-18/h2-4,7-8,10H,5-6,9,18-19H2,1H3,(H,20,23)
InChIKeyCEESJDXOZZIKOB-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.71
Rot. Bonds5

About 1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea

1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea (PubChem CID 144838717) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea
PubChem CID144838717
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea
SMILESCN(Cc1ccc(Cl)o1)c1c(C2CC2)cccc1N(N)C(=O)NN
InChIInChI=1S/C16H20ClN5O2/c1-21(9-11-7-8-14(17)24-11)15-12(10-5-6-10)3-2-4-13(15)22(19)16(23)20-18/h2-4,7-8,10H,5-6,9,18-19H2,1H3,(H,20,23)
InChIKeyCEESJDXOZZIKOB-UHFFFAOYSA-N
XLogP2.71
TPSA100.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane
CID 144838377
1,3-diamino-1-[3-cyclopropyl-2-[(5-fluoro-2-methoxyphenyl)sulfanylmethyl]phenyl]urea;ethane
CID 144933964
1-(5-chlorofuran-2-yl)-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methylmethanamine
CID 77090495
2-cyclopropylbenzohydrazide
CID 168909064
methyl 5-[[methyl(naphthalen-1-yl)amino]methyl]furan-2-carboxylate
CID 60572966
1,3-diamino-1-[3-cyclopropyl-2-(hydroxymethyl)phenyl]-3-methylthiourea
CID 155236390
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9103538
5-[(3-fluoro-N-methylanilino)methyl]furan-2-carbohydrazide
CID 63583297
5-[[methyl(piperidin-4-yl)amino]methyl]furan-2-carbohydrazide
CID 55214063
1-(5-chlorofuran-2-yl)propan-2-one
CID 82652120
1-[2-[(5-chloro-2-fluorophenyl)sulfanylmethyl]-3-cyclopropylphenyl]-1-methylhydrazine
CID 144933230
3-amino-1-benzyl-1-methylurea
CID 43163959

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea (CID 144838717) is 1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea is CN(Cc1ccc(Cl)o1)c1c(C2CC2)cccc1N(N)C(=O)NN.
What is the InChIKey of 1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea?
The InChIKey is CEESJDXOZZIKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-21(9-11-7-8-14(17)24-11)15-12(10-5-6-10)3-2-4-13(15)22(19)16(23)20-18/h2-4,7-8,10H,5-6,9,18-19H2,1H3,(H,20,23).
What are the key properties of 1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea?
1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea has a molecular weight of 349.82 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[(5-chlorofuran-2-yl)methyl-methylamino]-3-cyclopropylphenyl]urea is sourced from PubChem (CID 144838717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).