N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide

C21H26N4O2 — CID 173318243

IUPACN-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide
SMILESO=C(Nc1cccc(OCCCCNC2=NCCCN2)c1)c1ccccc1
InChIInChI=1S/C21H26N4O2/c26-20(17-8-2-1-3-9-17)25-18-10-6-11-19(16-18)27-15-5-4-12-22-21-23-13-7-14-24-21/h1-3,6,8-11,16H,4-5,7,12-15H2,(H,25,26)(H2,22,23,24)
InChIKeyKGQFNMVGOYBBKQ-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.04
Rot. Bonds8

About N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide

N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide (PubChem CID 173318243) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide
PubChem CID173318243
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide
SMILESO=C(Nc1cccc(OCCCCNC2=NCCCN2)c1)c1ccccc1
InChIInChI=1S/C21H26N4O2/c26-20(17-8-2-1-3-9-17)25-18-10-6-11-19(16-18)27-15-5-4-12-22-21-23-13-7-14-24-21/h1-3,6,8-11,16H,4-5,7,12-15H2,(H,25,26)(H2,22,23,24)
InChIKeyKGQFNMVGOYBBKQ-UHFFFAOYSA-N
XLogP3.04
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]acetamide;hydroiodide
CID 119115387
N-[3-(3-methoxypropoxy)phenyl]benzamide
CID 86997539
N-[3-(3-phenylpropoxy)phenyl]pyridine-4-carboxamide
CID 17133255
4-[3-(piperidin-4-ylmethoxy)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 162348631
3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268573
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide
CID 54829298
4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 54791265
3-phenoxy-N-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]propanamide
CID 82240193
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
3-[(3-butoxybenzoyl)amino]-N-phenylbenzamide
CID 54781128

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide?
The IUPAC name of N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide (CID 173318243) is N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide.
What is the SMILES notation for N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide?
The canonical SMILES for N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide is O=C(Nc1cccc(OCCCCNC2=NCCCN2)c1)c1ccccc1.
What is the InChIKey of N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide?
The InChIKey is KGQFNMVGOYBBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-20(17-8-2-1-3-9-17)25-18-10-6-11-19(16-18)27-15-5-4-12-22-21-23-13-7-14-24-21/h1-3,6,8-11,16H,4-5,7,12-15H2,(H,25,26)(H2,22,23,24).
What are the key properties of N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide?
N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide has a molecular weight of 366.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide is sourced from PubChem (CID 173318243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).