1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea

C19H21N5O2 — CID 142011279

IUPAC1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea
SMILESCc1cc2cc(/N=C(\N)NC(=O)Nc3ccc(N(C)C)cc3)ccc2o1
InChIInChI=1S/C19H21N5O2/c1-12-10-13-11-15(6-9-17(13)26-12)21-18(20)23-19(25)22-14-4-7-16(8-5-14)24(2)3/h4-11H,1-3H3,(H4,20,21,22,23,25)
InChIKeyGNMSAPNZJWTRSZ-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.58
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea

1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea (PubChem CID 142011279) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea
PubChem CID142011279
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea
SMILESCc1cc2cc(/N=C(\N)NC(=O)Nc3ccc(N(C)C)cc3)ccc2o1
InChIInChI=1S/C19H21N5O2/c1-12-10-13-11-15(6-9-17(13)26-12)21-18(20)23-19(25)22-14-4-7-16(8-5-14)24(2)3/h4-11H,1-3H3,(H4,20,21,22,23,25)
InChIKeyGNMSAPNZJWTRSZ-UHFFFAOYSA-N
XLogP3.58
TPSA95.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea (CID 142011279) is 1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea is Cc1cc2cc(/N=C(\N)NC(=O)Nc3ccc(N(C)C)cc3)ccc2o1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea?
The InChIKey is GNMSAPNZJWTRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12-10-13-11-15(6-9-17(13)26-12)21-18(20)23-19(25)22-14-4-7-16(8-5-14)24(2)3/h4-11H,1-3H3,(H4,20,21,22,23,25).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea?
1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea has a molecular weight of 351.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]urea is sourced from PubChem (CID 142011279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).