1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea

C20H25N3O5 — CID 2955101

IUPAC1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea
SMILESCCCCOc1cccc(C(=O)NNC(=O)Nc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H25N3O5/c1-4-5-11-28-16-8-6-7-14(12-16)19(24)22-23-20(25)21-15-9-10-17(26-2)18(13-15)27-3/h6-10,12-13H,4-5,11H2,1-3H3,(H,22,24)(H2,21,23,25)
InChIKeyOHTINKVROYDCQT-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.35
Rot. Bonds8

About 1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea

1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea (PubChem CID 2955101) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea
PubChem CID2955101
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea
SMILESCCCCOc1cccc(C(=O)NNC(=O)Nc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H25N3O5/c1-4-5-11-28-16-8-6-7-14(12-16)19(24)22-23-20(25)21-15-9-10-17(26-2)18(13-15)27-3/h6-10,12-13H,4-5,11H2,1-3H3,(H,22,24)(H2,21,23,25)
InChIKeyOHTINKVROYDCQT-UHFFFAOYSA-N
XLogP3.35
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methoxyphenyl)-3-butoxybenzamide
CID 50878655
4-ethoxy-3-methoxy-N'-(3-propoxybenzoyl)benzohydrazide
CID 46490811
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-3-propoxybenzamide
CID 55778341
N-(3-chloro-4-methoxyphenyl)-3-propoxybenzamide
CID 4960108
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
4-butoxy-3-methoxy-N-(3-methoxyphenyl)benzamide
CID 26914609
4-butoxy-N'-(3-cyanobenzoyl)-3-methoxybenzohydrazide
CID 9440115
3-[(3-butoxybenzoyl)amino]-N-phenylbenzamide
CID 54781128
3-butoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958264
3-butoxy-N-(3-ethoxyphenyl)benzamide
CID 17098184
N-(4-butoxyphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4955059

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea (CID 2955101) is 1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea is CCCCOc1cccc(C(=O)NNC(=O)Nc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is OHTINKVROYDCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-4-5-11-28-16-8-6-7-14(12-16)19(24)22-23-20(25)21-15-9-10-17(26-2)18(13-15)27-3/h6-10,12-13H,4-5,11H2,1-3H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea?
1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 387.44 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 2955101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).