1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea

C23H24N4O3 — CID 100961082

IUPAC1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
SMILES[H]/N=C(\N)c1cccc(OCCCOc2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C23H24N4O3/c24-22(25)17-6-4-9-21(16-17)30-15-5-14-29-20-12-10-19(11-13-20)27-23(28)26-18-7-2-1-3-8-18/h1-4,6-13,16H,5,14-15H2,(H3,24,25)(H2,26,27,28)
InChIKeySMYVFCGSMMJBSG-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.46
Rot. Bonds9

About 1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea

1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea (PubChem CID 100961082) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
PubChem CID100961082
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
SMILES[H]/N=C(\N)c1cccc(OCCCOc2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIInChI=1S/C23H24N4O3/c24-22(25)17-6-4-9-21(16-17)30-15-5-14-29-20-12-10-19(11-13-20)27-23(28)26-18-7-2-1-3-8-18/h1-4,6-13,16H,5,14-15H2,(H3,24,25)(H2,26,27,28)
InChIKeySMYVFCGSMMJBSG-UHFFFAOYSA-N
XLogP4.46
TPSA109.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide
CID 59749242
3-butoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958264
N-(4-butoxyphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4955059
3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127
3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
CID 61491165
3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide
CID 10238663
1-[3-(aminomethyl)phenyl]-3-(3-carbamimidoylphenyl)urea
CID 143111767
3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide
CID 157266807
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
N-[4-(2-phenoxyethoxy)phenyl]-3-propoxybenzamide
CID 4960126
3-[(3-butoxybenzoyl)amino]-N-phenylbenzamide
CID 54781128

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea (CID 100961082) is 1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea is [H]/N=C(\N)c1cccc(OCCCOc2ccc(NC(=O)Nc3ccccc3)cc2)c1.
What is the InChIKey of 1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea?
The InChIKey is SMYVFCGSMMJBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c24-22(25)17-6-4-9-21(16-17)30-15-5-14-29-20-12-10-19(11-13-20)27-23(28)26-18-7-2-1-3-8-18/h1-4,6-13,16H,5,14-15H2,(H3,24,25)(H2,26,27,28).
What are the key properties of 1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea?
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea has a molecular weight of 404.47 g/mol, XLogP of 4.46, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea is sourced from PubChem (CID 100961082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).